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MMsINC code: MMs02366014

Type: Neutral
Formula: C₂₀H₂₀Cl₃N₃O

SMILES:

Clc1cc2nccc(Nc3cc(CN(CCCl)CCCl)c(O)cc3)c2cc1

InChI:

InChI=1/C20H20Cl3N3O/c21-6-9-26(10-7-22)13-14-11-16(2-4-20(14)27)25-18-5-8-24-19-12-15(23)1-3-17(18)19/h1-5,8,11-12,27H,6-7,9-10,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.692 kcal/mol

Physical Properties
Molecular Weight: 424.759 g/mol	logS: -5.36809	SlogP: 5.8834	Reactive groups: 1

Topological Properties
Globularity: 0.108397	Sterimol/B1: 3.10632	Sterimol/B2: 3.66225	Sterimol/B3: 5.39902
Sterimol/B4: 6.88126	Sterimol/L: 20.1288

Surface and Volume Properties
Accessible surface: 672.423	Positive charged surface: 331.984	Negative charged surface: 334.747	Volume: 375.25
Hydrophobic surface: 454.512	Hydrophilic surface: 217.911

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

MMs02366015
NCID-ZINC01758562