MMsINC Database Search


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MMsINC code: MMs00624363

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1cc(ccc1C(=O)Nc1ccccc1N1CCCCC1)C

InChI:

InChI=1/C19H21ClN2O/c1-14-9-10-15(16(20)13-14)19(23)21-17-7-3-4-8-18(17)22-11-5-2-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.097 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -5.24464	SlogP: 4.89102	Reactive groups: 0

Topological Properties
Globularity: 0.070476	Sterimol/B1: 3.44267	Sterimol/B2: 3.9558	Sterimol/B3: 4.224
Sterimol/B4: 7.72076	Sterimol/L: 14.2221

Surface and Volume Properties
Accessible surface: 571.672	Positive charged surface: 348.132	Negative charged surface: 223.54	Volume: 320
Hydrophobic surface: 540.509	Hydrophilic surface: 31.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.