MMsINC Database Search


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

MMsINC code: MMs03940060

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

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

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

Topological Properties
Globularity: 0.0202428	Sterimol/B1: 3.33281	Sterimol/B2: 3.50986	Sterimol/B3: 4.31931
Sterimol/B4: 4.33282	Sterimol/L: 22.1491

Surface and Volume Properties
Accessible surface: 651.793	Positive charged surface: 354.901	Negative charged surface: 296.893	Volume: 348.75
Hydrophobic surface: 554.212	Hydrophilic surface: 97.581

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.