MMsINC Database Search


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MMsINC code: MMs00547107

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CCC(CC1)C)C1CC[NH2+]CC1

InChI:

InChI=1/C12H22N2O/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11/h10-11,13H,2-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5274 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -0.9779	SlogP: 0.2183	Reactive groups: 0

Topological Properties
Globularity: 0.116032	Sterimol/B1: 2.54523	Sterimol/B2: 3.16922	Sterimol/B3: 4.48314
Sterimol/B4: 4.67833	Sterimol/L: 13.6017

Surface and Volume Properties
Accessible surface: 442.311	Positive charged surface: 381.537	Negative charged surface: 60.7738	Volume: 229.375
Hydrophobic surface: 340.184	Hydrophilic surface: 102.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00547106
CHEMBLOCK-ZINC04287451