MMsINC Database Search


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MMsINC code: MMs02948195

Type: Neutral
Formula: C₂₅H₁₉Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1nc2n(nc(c2c2c1cc(OC)c(OC)c2)C)-c1ccccc1

InChI:

InChI=1/C25H19Cl2N3O2/c1-14-22-16-12-20(31-2)21(32-3)13-17(16)24(23-18(26)10-7-11-19(23)27)28-25(22)30(29-14)15-8-5-4-6-9-15/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.897 kcal/mol

Physical Properties
Molecular Weight: 464.352 g/mol	logS: -9.52018	SlogP: 6.87312	Reactive groups: 0

Topological Properties
Globularity: 0.0678506	Sterimol/B1: 2.2422	Sterimol/B2: 4.55763	Sterimol/B3: 4.95418
Sterimol/B4: 12.0547	Sterimol/L: 16.5155

Surface and Volume Properties
Accessible surface: 692.076	Positive charged surface: 381.991	Negative charged surface: 298.669	Volume: 417.5
Hydrophobic surface: 662.526	Hydrophilic surface: 29.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.