MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01760018

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H17N3O/c29-25(28-23-14-6-13-21-19(23)11-7-15-26-21)20-16-24(17-8-2-1-3-9-17)27-22-12-5-4-10-18(20)22/h1-16H,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.197 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -6.92713	SlogP: 5.7023	Reactive groups: 0

Topological Properties
Globularity: 0.0258398	Sterimol/B1: 2.4629	Sterimol/B2: 2.78643	Sterimol/B3: 3.55067
Sterimol/B4: 11.1943	Sterimol/L: 16.0558

Surface and Volume Properties
Accessible surface: 640.723	Positive charged surface: 338.444	Negative charged surface: 285.583	Volume: 362.875
Hydrophobic surface: 576.761	Hydrophilic surface: 63.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.