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MMsINC code: MMs01187589

Type: Tautomer
Formula: C₂₀H₂₀Cl₂N₄

SMILES:

Clc1ccccc1-c1nc(NCCN2CCCC2)c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C20H20Cl2N4/c21-14-7-8-16-18(13-14)24-20(15-5-1-2-6-17(15)22)25-19(16)23-9-12-26-10-3-4-11-26/h1-2,5-8,13H,3-4,9-12H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7423 kcal/mol

Physical Properties
Molecular Weight: 387.314 g/mol	logS: -6.84665	SlogP: 5.1113	Reactive groups: 0

Topological Properties
Globularity: 0.0264374	Sterimol/B1: 2.91849	Sterimol/B2: 3.09719	Sterimol/B3: 3.41523
Sterimol/B4: 11.4784	Sterimol/L: 16.1215

Surface and Volume Properties
Accessible surface: 641.757	Positive charged surface: 358.899	Negative charged surface: 271.786	Volume: 357.125
Hydrophobic surface: 599.702	Hydrophilic surface: 42.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01187588
COMGENEX-ZINC06695876