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MMsINC code: MMs00967553

Type: Ionized
Formula: C₂₁H₂₀ClN₂O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.307 kcal/mol

Physical Properties
Molecular Weight: 383.855 g/mol	logS: -6.03366	SlogP: 3.34274	Reactive groups: 0

Topological Properties
Globularity: 0.11839	Sterimol/B1: 2.66182	Sterimol/B2: 5.20377	Sterimol/B3: 5.20554
Sterimol/B4: 8.37164	Sterimol/L: 16.8231

Surface and Volume Properties
Accessible surface: 644.892	Positive charged surface: 339.946	Negative charged surface: 301.895	Volume: 359.5
Hydrophobic surface: 486.662	Hydrophilic surface: 158.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00967552
CHEMDIV-ZINC04920473