MMsINC Database Search


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

MMsINC code: MMs01231363

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1ncccc1

InChI:

InChI=1/C14H14N2O2/c1-2-18-13-9-4-3-7-11(13)16-14(17)12-8-5-6-10-15-12/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.402 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.62724	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0210584	Sterimol/B1: 1.969	Sterimol/B2: 2.36053	Sterimol/B3: 2.89514
Sterimol/B4: 8.82374	Sterimol/L: 13.2599

Surface and Volume Properties
Accessible surface: 483.629	Positive charged surface: 316.953	Negative charged surface: 166.677	Volume: 239.875
Hydrophobic surface: 404.777	Hydrophilic surface: 78.852

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.