MMsINC Database Search


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MMsINC code: MMs02129338

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₂

SMILES:

Clc1ccc(Oc2ncccc2NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H15ClN2O2/c1-13-4-6-14(7-5-13)18(23)22-17-3-2-12-21-19(17)24-16-10-8-15(20)9-11-16/h2-12H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.889 kcal/mol

Physical Properties
Molecular Weight: 338.794 g/mol	logS: -5.39891	SlogP: 5.08802	Reactive groups: 0

Topological Properties
Globularity: 0.0400192	Sterimol/B1: 3.08473	Sterimol/B2: 3.315	Sterimol/B3: 3.70636
Sterimol/B4: 7.90375	Sterimol/L: 18.0698

Surface and Volume Properties
Accessible surface: 596.173	Positive charged surface: 317.582	Negative charged surface: 278.591	Volume: 313.625
Hydrophobic surface: 555.024	Hydrophilic surface: 41.149

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.