MMsINC Database Search


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

MMsINC code: MMs01908568

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

o1c(ccc1\C=C(/C#N)\c1nc2c(n1C)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O/c1-15-7-9-16(10-8-15)21-12-11-18(26-21)13-17(14-23)22-24-19-5-3-4-6-20(19)25(22)2/h3-13H,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7975 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.78532	SlogP: 5.5651	Reactive groups: 0

Topological Properties
Globularity: 0.00295649	Sterimol/B1: 2.50582	Sterimol/B2: 2.51207	Sterimol/B3: 2.79834
Sterimol/B4: 7.172	Sterimol/L: 19.7029

Surface and Volume Properties
Accessible surface: 604.406	Positive charged surface: 342.617	Negative charged surface: 261.788	Volume: 340.875
Hydrophobic surface: 547.71	Hydrophilic surface: 56.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.