MMsINC Database Search


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MMsINC code: MMs00791052

Type: Neutral
Formula: C₂₁H₁₇ClN₂O

SMILES:

Clc1ccccc1\C=C(/C(=O)NCc1ccncc1)\c1ccccc1

InChI:

InChI=1/C21H17ClN2O/c22-20-9-5-4-8-18(20)14-19(17-6-2-1-3-7-17)21(25)24-15-16-10-12-23-13-11-16/h1-14H,15H2,(H,24,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4317 kcal/mol

Physical Properties
Molecular Weight: 348.833 g/mol	logS: -5.05837	SlogP: 4.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0988389	Sterimol/B1: 2.54843	Sterimol/B2: 3.38181	Sterimol/B3: 4.25431
Sterimol/B4: 8.23942	Sterimol/L: 16.0491

Surface and Volume Properties
Accessible surface: 598.847	Positive charged surface: 354.664	Negative charged surface: 244.183	Volume: 334
Hydrophobic surface: 539.803	Hydrophilic surface: 59.044

Pharmacophoric Properties
Hydrogen bond donors: 1	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.