MMsINC Database Search


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

MMsINC code: MMs01176796

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)CC

InChI:

InChI=1/C18H16N2O2/c1-2-22-20-18(21)15-12-17(13-8-4-3-5-9-13)19-16-11-7-6-10-14(15)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)=97.4683 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.0965	SlogP: 3.5831	Reactive groups: 0

Topological Properties
Globularity: 0.00748286	Sterimol/B1: 2.42793	Sterimol/B2: 2.47568	Sterimol/B3: 4.89183
Sterimol/B4: 8.42768	Sterimol/L: 15.191

Surface and Volume Properties
Accessible surface: 553.848	Positive charged surface: 313.282	Negative charged surface: 229.472	Volume: 286.75
Hydrophobic surface: 457.771	Hydrophilic surface: 96.077

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.