MMsINC Database Search


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MMsINC code: MMs02650264

Type: Ionized
Formula: C₁₅H₁₈ClN₂O+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1occc1

InChI:

InChI=1/C15H17ClN2O/c16-14-5-1-2-6-15(14)18-9-7-17(8-10-18)12-13-4-3-11-19-13/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0709 kcal/mol

Physical Properties
Molecular Weight: 277.775 g/mol	logS: -3.58839	SlogP: 2.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0929882	Sterimol/B1: 3.10102	Sterimol/B2: 3.28371	Sterimol/B3: 4.30239
Sterimol/B4: 5.15975	Sterimol/L: 16.1029

Surface and Volume Properties
Accessible surface: 507.914	Positive charged surface: 312.95	Negative charged surface: 194.964	Volume: 272.75
Hydrophobic surface: 468.884	Hydrophilic surface: 39.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02650263
PUBCHEM-ZINC00282875