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MMsINC code: MMs00707653

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1nc([nH]c1-c1ccccc1)-c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C24H21ClN2O3/c1-28-19-14-21(30-3)20(29-2)13-18(19)24-26-22(15-8-5-4-6-9-15)23(27-24)16-10-7-11-17(25)12-16/h4-14H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.172 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.35055	SlogP: 6.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0331997	Sterimol/B1: 2.37156	Sterimol/B2: 3.20872	Sterimol/B3: 3.34288
Sterimol/B4: 11.0501	Sterimol/L: 16.9644

Surface and Volume Properties
Accessible surface: 694.785	Positive charged surface: 460.857	Negative charged surface: 233.928	Volume: 395.25
Hydrophobic surface: 658.258	Hydrophilic surface: 36.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.