MMsINC Database Search


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

MMsINC code: MMs00733251

Type: Neutral
Formula: C₂₅H₁₇N₃O₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1cc(ccc1)-c1nc3c(nc1)cccc3)cccc2

InChI:

InChI=1/C25H17N3O2/c29-24-14-17-7-2-1-6-16(17)13-20(24)25(30)27-19-9-5-8-18(12-19)23-15-26-21-10-3-4-11-22(21)28-23/h1-15,29H,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.103 kcal/mol

Physical Properties
Molecular Weight: 391.43 g/mol	logS: -6.56518	SlogP: 5.4079	Reactive groups: 0

Topological Properties
Globularity: 0.0237585	Sterimol/B1: 2.097	Sterimol/B2: 4.9686	Sterimol/B3: 5.95965
Sterimol/B4: 6.54325	Sterimol/L: 19.4535

Surface and Volume Properties
Accessible surface: 656.024	Positive charged surface: 360.64	Negative charged surface: 280.487	Volume: 368.5
Hydrophobic surface: 544.34	Hydrophilic surface: 111.684

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.