MMsINC Database Search


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

MMsINC code: MMs00614946

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(=O)N\N=C(/C)\c1ccccc1)c1ccccc1C

InChI:

InChI=1/C17H18N2O2/c1-13-8-6-7-11-16(13)21-12-17(20)19-18-14(2)15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H,19,20)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.533 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.0816	SlogP: 2.91422	Reactive groups: 0

Topological Properties
Globularity: 0.00534448	Sterimol/B1: 2.13654	Sterimol/B2: 2.51217	Sterimol/B3: 2.51762
Sterimol/B4: 6.74378	Sterimol/L: 18.4885

Surface and Volume Properties
Accessible surface: 565.798	Positive charged surface: 330.099	Negative charged surface: 235.699	Volume: 287.875
Hydrophobic surface: 500.115	Hydrophilic surface: 65.683

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.