MMsINC Database Search


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

MMsINC code: MMs00508081

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O=C(Nc1c2nc(ccc2ccc1)-c1cc2c(nc1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.686 kcal/mol

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

Topological Properties
Globularity: 0.00937632	Sterimol/B1: 2.54265	Sterimol/B2: 2.5493	Sterimol/B3: 2.8194
Sterimol/B4: 11.3902	Sterimol/L: 16.0392

Surface and Volume Properties
Accessible surface: 628.849	Positive charged surface: 330.029	Negative charged surface: 284.603	Volume: 364.75
Hydrophobic surface: 560.959	Hydrophilic surface: 67.89

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.