MMsINC Database Search


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

MMsINC code: MMs00084606

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C(/CC)\C

InChI:

InChI=1/C12H16N2O2/c1-4-9(2)13-14-12(15)10-5-7-11(16-3)8-6-10/h5-8H,4H2,1-3H3,(H,14,15)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4656 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.33592	SlogP: 2.2109	Reactive groups: 0

Topological Properties
Globularity: 0.0229399	Sterimol/B1: 2.36185	Sterimol/B2: 3.42022	Sterimol/B3: 3.62125
Sterimol/B4: 4.74473	Sterimol/L: 16.1924

Surface and Volume Properties
Accessible surface: 470.943	Positive charged surface: 310.293	Negative charged surface: 160.65	Volume: 225.25
Hydrophobic surface: 376.206	Hydrophilic surface: 94.737

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.