MMsINC Database Search


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

MMsINC code: MMs03326418

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(\C)/c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O2/c1-11-4-3-5-14(10-11)12(2)17-18-16(20)13-6-8-15(19)9-7-13/h3-10,19H,1-2H3,(H,18,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8463 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.95628	SlogP: 2.85462	Reactive groups: 0

Topological Properties
Globularity: 0.00584671	Sterimol/B1: 2.12894	Sterimol/B2: 2.514	Sterimol/B3: 2.56903
Sterimol/B4: 6.79093	Sterimol/L: 17.1036

Surface and Volume Properties
Accessible surface: 527.685	Positive charged surface: 292.912	Negative charged surface: 234.774	Volume: 268.125
Hydrophobic surface: 419.604	Hydrophilic surface: 108.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.