MMsINC Database Search


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

MMsINC code: MMs00169855

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H16N2O2/c1-13-8-10-15(11-9-13)21-18(23)12-22-17-7-3-5-14-4-2-6-16(19(14)17)20(22)24/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.965 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.95161	SlogP: 3.74712	Reactive groups: 0

Topological Properties
Globularity: 0.0976188	Sterimol/B1: 2.31849	Sterimol/B2: 3.70994	Sterimol/B3: 5.72261
Sterimol/B4: 5.81375	Sterimol/L: 16.4939

Surface and Volume Properties
Accessible surface: 568.459	Positive charged surface: 319.794	Negative charged surface: 238.701	Volume: 305.25
Hydrophobic surface: 486.587	Hydrophilic surface: 81.872

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.