MMsINC Database Search


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MMsINC code: MMs02357696

Type: Neutral
Formula: C₁₉H₁₆ClN₃

SMILES:

Clc1ccc(cc1)/C(=C\c1ccc(N(CCC#N)C)cc1)/C#N

InChI:

InChI=1/C19H16ClN3/c1-23(12-2-11-21)19-9-3-15(4-10-19)13-17(14-22)16-5-7-18(20)8-6-16/h3-10,13H,2,12H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0198 kcal/mol

Physical Properties
Molecular Weight: 321.811 g/mol	logS: -4.94011	SlogP: 4.75407	Reactive groups: 0

Topological Properties
Globularity: 0.152861	Sterimol/B1: 3.45052	Sterimol/B2: 3.65055	Sterimol/B3: 4.65418
Sterimol/B4: 7.51461	Sterimol/L: 14.2812

Surface and Volume Properties
Accessible surface: 576.093	Positive charged surface: 314.824	Negative charged surface: 261.269	Volume: 317.875
Hydrophobic surface: 414.76	Hydrophilic surface: 161.333

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: no related molecules available.