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MMsINC code: MMs00967570

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CC)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H21ClN2O4/c1-3-24(14-6-8-15(9-7-14)28-4-2)19(25)12-17-16-11-13(22)5-10-18(16)23-20(17)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)=82.0784 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.16166	SlogP: 4.51377	Reactive groups: 0

Topological Properties
Globularity: 0.136464	Sterimol/B1: 2.07187	Sterimol/B2: 2.47951	Sterimol/B3: 6.43003
Sterimol/B4: 9.4884	Sterimol/L: 17.3078

Surface and Volume Properties
Accessible surface: 661.272	Positive charged surface: 375.605	Negative charged surface: 282.141	Volume: 370
Hydrophobic surface: 486.48	Hydrophilic surface: 174.792

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00967571
CHEMDIV-ZINC04920510