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MMsINC code: MMs00967584

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H21ClN2O3/c1-4-24(15-7-5-12(2)13(3)9-15)19(25)11-17-16-10-14(22)6-8-18(16)23-20(17)21(26)27/h5-10,23H,4,11H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8387 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.73191	SlogP: 4.73191	Reactive groups: 0

Topological Properties
Globularity: 0.204766	Sterimol/B1: 2.55563	Sterimol/B2: 4.24354	Sterimol/B3: 7.34939
Sterimol/B4: 8.06574	Sterimol/L: 15.5613

Surface and Volume Properties
Accessible surface: 641.497	Positive charged surface: 349.777	Negative charged surface: 288.199	Volume: 359.375
Hydrophobic surface: 499.02	Hydrophilic surface: 142.477

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00967585
CHEMDIV-ZINC04920543