MMsINC Database Search


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MMsINC code: MMs00928472

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccccc1CN1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)19(23)14-16-6-2-1-3-7-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9672 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.03541	SlogP: 3.49327	Reactive groups: 0

Topological Properties
Globularity: 0.0758252	Sterimol/B1: 3.55818	Sterimol/B2: 3.91564	Sterimol/B3: 3.98106
Sterimol/B4: 4.88016	Sterimol/L: 17.8827

Surface and Volume Properties
Accessible surface: 586.858	Positive charged surface: 365.674	Negative charged surface: 221.184	Volume: 323.625
Hydrophobic surface: 554.87	Hydrophilic surface: 31.988

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

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Ions/Tautomers related molecules

MMs00928473
CHEMDIV-ZINC04133885