MMsINC Database Search


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MMsINC code: MMs03698394

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₄O

SMILES:

Clc1ccccc1CN(CCCn1ccnc1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C20H20Cl2N4O/c21-17-6-8-18(9-7-17)24-20(27)26(12-3-11-25-13-10-23-15-25)14-16-4-1-2-5-19(16)22/h1-2,4-10,13,15H,3,11-12,14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0623 kcal/mol

Physical Properties
Molecular Weight: 403.313 g/mol	logS: -5.05302	SlogP: 5.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0597502	Sterimol/B1: 2.41294	Sterimol/B2: 2.93963	Sterimol/B3: 3.68001
Sterimol/B4: 11.8978	Sterimol/L: 16.1084

Surface and Volume Properties
Accessible surface: 644.118	Positive charged surface: 371.329	Negative charged surface: 272.788	Volume: 366
Hydrophobic surface: 576.48	Hydrophilic surface: 67.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.