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MMsINC code: MMs00967558

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2ccccc2CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6655 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.45976	SlogP: 4.67744	Reactive groups: 0

Topological Properties
Globularity: 0.183838	Sterimol/B1: 3.38107	Sterimol/B2: 4.12599	Sterimol/B3: 4.55078
Sterimol/B4: 9.09754	Sterimol/L: 14.3936

Surface and Volume Properties
Accessible surface: 607.426	Positive charged surface: 331.211	Negative charged surface: 272.878	Volume: 360.875
Hydrophobic surface: 451.497	Hydrophilic surface: 155.929

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

MMs00967559
CHEMDIV-ZINC04920485