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MMsINC code: MMs03042126

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₂

SMILES:

Clc1c2c([nH]c(-c3cc4OCCOc4cc3)c2CCCCN)cc(Cl)c1

InChI:

InChI=1/C20H20Cl2N2O2/c21-13-10-15(22)19-14(3-1-2-6-23)20(24-16(19)11-13)12-4-5-17-18(9-12)26-8-7-25-17/h4-5,9-11,24H,1-3,6-8,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5317 kcal/mol

Physical Properties
Molecular Weight: 391.298 g/mol	logS: -5.91807	SlogP: 5.19427	Reactive groups: 0

Topological Properties
Globularity: 0.100205	Sterimol/B1: 2.51921	Sterimol/B2: 5.01482	Sterimol/B3: 5.93604
Sterimol/B4: 7.99457	Sterimol/L: 16.2857

Surface and Volume Properties
Accessible surface: 627.738	Positive charged surface: 381.857	Negative charged surface: 241.202	Volume: 352.125
Hydrophobic surface: 517.893	Hydrophilic surface: 109.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03042127
PUBCHEM-ZINC03687577