MMsINC Database Search


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

MMsINC code: MMs01582040

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H17N3O/c24-15-19(23-25-20-11-5-6-12-21(20)26-23)14-18-10-4-7-13-22(18)27-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,25,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.272 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.08892	SlogP: 5.47248	Reactive groups: 0

Topological Properties
Globularity: 0.0590805	Sterimol/B1: 2.55882	Sterimol/B2: 3.59611	Sterimol/B3: 3.82059
Sterimol/B4: 11.2299	Sterimol/L: 15.2005

Surface and Volume Properties
Accessible surface: 646.857	Positive charged surface: 350.747	Negative charged surface: 296.11	Volume: 349.25
Hydrophobic surface: 554.47	Hydrophilic surface: 92.387

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.