MMsINC Database Search


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MMsINC code: MMs02259887

Type: Neutral
Formula: C₂₅H₂₀N₆

SMILES:

n1c(c(nnc1-n1nc(cc1N)-c1ccc(cc1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H20N6/c1-17-12-14-18(15-13-17)21-16-22(26)31(30-21)25-27-23(19-8-4-2-5-9-19)24(28-29-25)20-10-6-3-7-11-20/h2-16H,26H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.883 kcal/mol

Physical Properties
Molecular Weight: 404.477 g/mol	logS: -8.25525	SlogP: 4.94892	Reactive groups: 0

Topological Properties
Globularity: 0.0130026	Sterimol/B1: 2.73942	Sterimol/B2: 3.02179	Sterimol/B3: 4.58137
Sterimol/B4: 7.86223	Sterimol/L: 20.2197

Surface and Volume Properties
Accessible surface: 686.341	Positive charged surface: 376.048	Negative charged surface: 305.874	Volume: 390.25
Hydrophobic surface: 566.746	Hydrophilic surface: 119.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.