MMsINC Database Search


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MMsINC code: MMs03305332

Type: Neutral
Formula: C₂₅H₁₉N₃

SMILES:

n1cc(ccc1C)-c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C25H19N3/c1-17-10-11-19(16-26-17)18-12-14-20(15-13-18)27-25-21-6-2-4-8-23(21)28-24-9-5-3-7-22(24)25/h2-16H,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.626 kcal/mol

Physical Properties
Molecular Weight: 361.448 g/mol	logS: -6.92205	SlogP: 6.50202	Reactive groups: 0

Topological Properties
Globularity: 0.108109	Sterimol/B1: 3.16717	Sterimol/B2: 5.70586	Sterimol/B3: 5.97267
Sterimol/B4: 6.08848	Sterimol/L: 17.0136

Surface and Volume Properties
Accessible surface: 631.642	Positive charged surface: 356.27	Negative charged surface: 258.769	Volume: 363.375
Hydrophobic surface: 579.01	Hydrophilic surface: 52.632

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: 0

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Ions/Tautomers related molecules: no related molecules available.