MMsINC Database Search


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

MMsINC code: MMs01978073

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC(=O)N\N=C\c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O2/c1-13-6-5-9-15(10-13)20-12-16(19)18-17-11-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.182 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.08889	SlogP: 2.52412	Reactive groups: 0

Topological Properties
Globularity: 0.00326136	Sterimol/B1: 2.3785	Sterimol/B2: 2.51237	Sterimol/B3: 2.70719
Sterimol/B4: 5.84318	Sterimol/L: 19.2163

Surface and Volume Properties
Accessible surface: 553.884	Positive charged surface: 329.655	Negative charged surface: 224.228	Volume: 270.5
Hydrophobic surface: 460.269	Hydrophilic surface: 93.615

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

MMs01978074
IFLAB-ZINC00260085