MMsINC Database Search


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MMsINC code: MMs02000927

Type: Neutral
Formula: C₂₃H₁₉Cl₂NO₂

SMILES:

Clc1ccc(cc1)CN1CCc2c(cccc2OCc2ccc(Cl)cc2)C1=O

InChI:

InChI=1/C23H19Cl2NO2/c24-18-8-4-16(5-9-18)14-26-13-12-20-21(23(26)27)2-1-3-22(20)28-15-17-6-10-19(25)11-7-17/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9295 kcal/mol

Physical Properties
Molecular Weight: 412.316 g/mol	logS: -6.66365	SlogP: 6.30367	Reactive groups: 0

Topological Properties
Globularity: 0.0694636	Sterimol/B1: 2.47883	Sterimol/B2: 3.96858	Sterimol/B3: 4.4556
Sterimol/B4: 8.7767	Sterimol/L: 19.7503

Surface and Volume Properties
Accessible surface: 673.261	Positive charged surface: 335.211	Negative charged surface: 338.05	Volume: 375.875
Hydrophobic surface: 637.354	Hydrophilic surface: 35.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.