MMsINC Database Search


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MMsINC code: MMs02705255

Type: Neutral
Formula: C₁₉H₁₇ClN₂

SMILES:

Clc1ccc(cc1)/C(=C/c1ccc(N2CCCC2)cc1)/C#N

InChI:

InChI=1/C19H17ClN2/c20-18-7-5-16(6-8-18)17(14-21)13-15-3-9-19(10-4-15)22-11-1-2-12-22/h3-10,13H,1-2,11-12H2/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.023 kcal/mol

Physical Properties
Molecular Weight: 308.812 g/mol	logS: -5.2332	SlogP: 5.00438	Reactive groups: 0

Topological Properties
Globularity: 0.0316296	Sterimol/B1: 2.99675	Sterimol/B2: 3.67808	Sterimol/B3: 3.85282
Sterimol/B4: 4.84664	Sterimol/L: 18.5527

Surface and Volume Properties
Accessible surface: 560.954	Positive charged surface: 310.26	Negative charged surface: 250.694	Volume: 305.625
Hydrophobic surface: 491.096	Hydrophilic surface: 69.858

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.