MMsINC Database Search


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MMsINC code: MMs01330791

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1cc(C(=O)C=2C=C(C#N)C(=O)N(C=2)C(C)c2ccccc2)c(O)cc1

InChI:

InChI=1/C21H15ClN2O3/c1-13(14-5-3-2-4-6-14)24-12-16(9-15(11-23)21(24)27)20(26)18-10-17(22)7-8-19(18)25/h2-10,12-13,25H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.054 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -5.5476	SlogP: 4.26108	Reactive groups: 1

Topological Properties
Globularity: 0.150141	Sterimol/B1: 2.60337	Sterimol/B2: 3.83748	Sterimol/B3: 6.77277
Sterimol/B4: 6.85372	Sterimol/L: 15.5039

Surface and Volume Properties
Accessible surface: 620.059	Positive charged surface: 285.923	Negative charged surface: 334.136	Volume: 344
Hydrophobic surface: 421.233	Hydrophilic surface: 198.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.