Index

Index

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NMP (1-(Naphthalen-1-ylmethyl)piperazine)

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FORCE-FIELD PARAMETERS
GAFF files	[pdb] [frcmod] [prep_chelpg] [prep_mk] [prep_mk_hf]

GENERAL PROPERTIES
Molecular Formula	C15H19N2
Molecular Weight (Da)	227.32476
# Atoms, heavy atoms, rotatable bonds	36     17     2
# H-bond donors / acceptors	1     1
Physiological charge	+1
Isoelectric point	undefined   [data] [plot]
Van der Waals volume (Å3)	228.18
logP (XLOGP3 CHEMAXON ALOGPS)	2.35 [data]   2.37   2.00
logS (CHEMAXON ALOGPS)	-2.69   -3.08
Molecular surface (Å2)	pol=XX.XX   nonpol=XX.XX   tot=XX.XX   [fig]
COMPUTED QM PROPERTIES
Optimized geometry	[xyz] [sdf]
HOMO, LUMO, GAP (eV)	-1.22     -5.97     4.75/td>
Orbital data	[data] [plot]
Vibrational properties	[data] [plot]
Rotational constants (GHz)	A=0.8359305   B=0.2927145   C=0.2486831
Dipole in vacuum (Debye)	15.75   [fig]
COMPUTED MD PROPERTIES
First and second water shells	[data] [plot]
Intramolecular / water H-bonds	[data] [data]
Cluster analysis	[txt] [pdb] [tgz]
Root mean square fluctuation (nm)	mean=0.118   [data] [plot]
Minimal projection area (Å2)	mean=XX.XX   [data] [plot]
Asphericity	mean=2.554   [data] [plot]
Acylindricity	mean=1.228   [data] [plot]
Kappa2	mean=0.293   [data] [plot]

External links

[pubchem] [chemspider]

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Maintained by G. Malloci

Last modified 12/09/2018