MMsINC Database Search


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MMsINC code: MMs02360356

Type: Tautomer
Formula: C₁₂H₁₇ClN₂

SMILES:

Clc1ccc(cc1)C1N(CCCN1C)C

InChI:

InChI=1/C12H17ClN2/c1-14-8-3-9-15(2)12(14)10-4-6-11(13)7-5-10/h4-7,12H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.849 kcal/mol

Physical Properties
Molecular Weight: 224.735 g/mol	logS: -2.11985	SlogP: 2.7014	Reactive groups: 0

Topological Properties
Globularity: 0.194922	Sterimol/B1: 2.35599	Sterimol/B2: 3.45357	Sterimol/B3: 4.12203
Sterimol/B4: 7.20045	Sterimol/L: 13.2188

Surface and Volume Properties
Accessible surface: 431.563	Positive charged surface: 305.827	Negative charged surface: 125.736	Volume: 225.125
Hydrophobic surface: 429.516	Hydrophilic surface: 2.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02360355
NCID-ZINC01744671