MMsINC Database Search


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

MMsINC code: MMs00615363

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ncccc1)C(CC)c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-2-13(12-8-4-3-5-9-12)15(18)17-14-10-6-7-11-16-14/h3-11,13H,2H2,1H3,(H,16,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6806 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.18645	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.154982	Sterimol/B1: 2.38772	Sterimol/B2: 3.63352	Sterimol/B3: 3.87204
Sterimol/B4: 7.38566	Sterimol/L: 13.2279

Surface and Volume Properties
Accessible surface: 482.227	Positive charged surface: 306.157	Negative charged surface: 176.07	Volume: 247
Hydrophobic surface: 404.836	Hydrophilic surface: 77.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.