MMsINC Database Search


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

MMsINC code: MMs02663208

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H16N2O2/c1-2-22-15-10-8-14(9-11-15)18(21)20-16-7-3-5-13-6-4-12-19-17(13)16/h3-12H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8688 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.321	SlogP: 3.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0121343	Sterimol/B1: 2.53334	Sterimol/B2: 2.89967	Sterimol/B3: 4.19605
Sterimol/B4: 5.6067	Sterimol/L: 17.4759

Surface and Volume Properties
Accessible surface: 551.387	Positive charged surface: 343.535	Negative charged surface: 202.955	Volume: 285.625
Hydrophobic surface: 470.103	Hydrophilic surface: 81.284

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.