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MMsINC code: MMs00967624

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-2-12-3-5-13(6-4-12)11-22-18(24)10-16-15-9-14(21)7-8-17(15)23-19(16)20(25)26/h3-9,23H,2,10-11H2,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2105 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.49603	SlogP: 4.20714	Reactive groups: 0

Topological Properties
Globularity: 0.0269525	Sterimol/B1: 2.83859	Sterimol/B2: 3.54717	Sterimol/B3: 6.21262
Sterimol/B4: 6.59096	Sterimol/L: 19.0767

Surface and Volume Properties
Accessible surface: 644.42	Positive charged surface: 357.536	Negative charged surface: 283.964	Volume: 343.5
Hydrophobic surface: 466.507	Hydrophilic surface: 177.913

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00967625
CHEMDIV-ZINC04920656