MMsINC Database Search


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MMsINC code: MMs03153967

Type: Neutral
Formula: C₂₃H₁₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H19Cl2N3/c1-28-22(19-10-8-18(9-11-19)17-5-3-2-4-6-17)15-27-23(28)26-14-16-7-12-20(24)21(25)13-16/h2-13,15H,14H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9732 kcal/mol

Physical Properties
Molecular Weight: 408.332 g/mol	logS: -8.33935	SlogP: 7.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0234263	Sterimol/B1: 2.9752	Sterimol/B2: 3.91278	Sterimol/B3: 4.66112
Sterimol/B4: 5.93043	Sterimol/L: 22.5779

Surface and Volume Properties
Accessible surface: 678.361	Positive charged surface: 339.239	Negative charged surface: 328.909	Volume: 383.625
Hydrophobic surface: 638.802	Hydrophilic surface: 39.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.