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CHEMDIV-ZINC04920584

MMsINC code: MMs00967600

Type: Ionized
Formula: C₂₃H₂₄ClN₂O₃-

SMILES:

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

InChI:

InChI=1/C23H25ClN2O3/c1-4-11-26(17-8-5-15(6-9-17)14(2)3)21(27)13-19-18-12-16(24)7-10-20(18)25-22(19)23(28)29/h5-10,12,14,25H,4,11,13H2,1-3H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.692 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.909 g/mol	logS: -6.75065	SlogP: 4.29387	Reactive groups: 0

Topological Properties
Globularity: 0.113261	Sterimol/B1: 2.19707	Sterimol/B2: 4.84487	Sterimol/B3: 6.11583
Sterimol/B4: 9.51407	Sterimol/L: 17.4718

Surface and Volume Properties
Accessible surface: 697.58	Positive charged surface: 379.262	Negative charged surface: 314.394	Volume: 396.875
Hydrophobic surface: 520.716	Hydrophilic surface: 176.864

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:

MMs00967599
CHEMDIV-ZINC04920584