MMsINC Database Search


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

MMsINC code: MMs00627541

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(CC)C(=O)Nc1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C17H16N2O2/c1-2-16(21-15-6-4-3-5-7-15)17(20)19-14-10-8-13(12-18)9-11-14/h3-11,16H,2H2,1H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8967 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.3116	SlogP: 3.35438	Reactive groups: 0

Topological Properties
Globularity: 0.0911643	Sterimol/B1: 2.43715	Sterimol/B2: 2.75084	Sterimol/B3: 4.63901
Sterimol/B4: 6.67936	Sterimol/L: 17.5278

Surface and Volume Properties
Accessible surface: 545.193	Positive charged surface: 301.822	Negative charged surface: 243.371	Volume: 278.625
Hydrophobic surface: 403.881	Hydrophilic surface: 141.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.