MMsINC Database Search


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

MMsINC code: MMs00287934

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5778 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.61884	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.0069251	Sterimol/B1: 2.15475	Sterimol/B2: 2.37832	Sterimol/B3: 2.51217
Sterimol/B4: 6.76372	Sterimol/L: 16.0424

Surface and Volume Properties
Accessible surface: 478.546	Positive charged surface: 317.147	Negative charged surface: 161.4	Volume: 239
Hydrophobic surface: 420.156	Hydrophilic surface: 58.39

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.