MMsINC Database Search


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MMsINC code: MMs01759125

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

ClC1=C(Nc2ccc(OC)cc2)C(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C19H17ClN2O3/c1-25-15-9-7-14(8-10-15)21-17-16(20)18(23)22(19(17)24)12-11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6567 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.06602	SlogP: 3.27787	Reactive groups: 1

Topological Properties
Globularity: 0.0560912	Sterimol/B1: 2.19042	Sterimol/B2: 2.71726	Sterimol/B3: 4.37923
Sterimol/B4: 9.26188	Sterimol/L: 17.1271

Surface and Volume Properties
Accessible surface: 614.223	Positive charged surface: 338.411	Negative charged surface: 275.812	Volume: 329.625
Hydrophobic surface: 524.953	Hydrophilic surface: 89.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.