MMsINC Database Search


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

MMsINC code: MMs00083167

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(Nc1ccccc1)N1CCCc2c1cccc2

InChI:

InChI=1/C16H16N2O/c19-16(17-14-9-2-1-3-10-14)18-12-6-8-13-7-4-5-11-15(13)18/h1-5,7,9-11H,6,8,12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8951 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.5317	SlogP: 3.67127	Reactive groups: 0

Topological Properties
Globularity: 0.0361526	Sterimol/B1: 2.8694	Sterimol/B2: 3.07444	Sterimol/B3: 4.54146
Sterimol/B4: 5.46387	Sterimol/L: 14.6308

Surface and Volume Properties
Accessible surface: 483.374	Positive charged surface: 298.026	Negative charged surface: 185.348	Volume: 251.25
Hydrophobic surface: 458.23	Hydrophilic surface: 25.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.