MMsINC Database Search


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

MMsINC code: MMs01513618

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(NC(C)C)\C(=C/c1c2c(ccc1)cccc2)\C#N

InChI:

InChI=1/C17H16N2O/c1-12(2)19-17(20)15(11-18)10-14-8-5-7-13-6-3-4-9-16(13)14/h3-10,12H,1-2H3,(H,19,20)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8979 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.95609	SlogP: 3.27138	Reactive groups: 0

Topological Properties
Globularity: 0.0277673	Sterimol/B1: 2.88463	Sterimol/B2: 3.57502	Sterimol/B3: 4.31621
Sterimol/B4: 5.70003	Sterimol/L: 15.7388

Surface and Volume Properties
Accessible surface: 515.702	Positive charged surface: 285.543	Negative charged surface: 220.684	Volume: 271.75
Hydrophobic surface: 384.847	Hydrophilic surface: 130.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.