MMsINC Database Search


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

MMsINC code: MMs00329271

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=CC(C)=C1C#N)C

InChI:

InChI=1/C17H17N3O2/c1-12-8-13(2)20(17(22)15(12)9-18)11-16(21)19-10-14-6-4-3-5-7-14/h3-8H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4034 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.54834	SlogP: 2.15528	Reactive groups: 0

Topological Properties
Globularity: 0.0377405	Sterimol/B1: 2.59239	Sterimol/B2: 3.95229	Sterimol/B3: 4.82725
Sterimol/B4: 5.36077	Sterimol/L: 17.3185

Surface and Volume Properties
Accessible surface: 561.354	Positive charged surface: 316.677	Negative charged surface: 244.678	Volume: 290.875
Hydrophobic surface: 412.572	Hydrophilic surface: 148.782

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.