MMsINC Database Search


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

MMsINC code: MMs01071985

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1cccc1CNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C16H16N2O2/c1-10-11(2)18-15-6-5-12(8-14(10)15)16(19)17-9-13-4-3-7-20-13/h3-8,18H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.112 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.81424	SlogP: 3.57414	Reactive groups: 0

Topological Properties
Globularity: 0.0232071	Sterimol/B1: 2.25687	Sterimol/B2: 3.00247	Sterimol/B3: 3.48093
Sterimol/B4: 6.2437	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 529.638	Positive charged surface: 293.652	Negative charged surface: 230.18	Volume: 262.75
Hydrophobic surface: 437.415	Hydrophilic surface: 92.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.