MMsINC Database Search


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

MMsINC code: MMs00838012

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C16H16N2O/c1-13-6-2-5-9-16(13)19-11-10-18-12-17-14-7-3-4-8-15(14)18/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.65 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.70378	SlogP: 3.69012	Reactive groups: 0

Topological Properties
Globularity: 0.105303	Sterimol/B1: 2.35234	Sterimol/B2: 3.02696	Sterimol/B3: 5.07909
Sterimol/B4: 6.12253	Sterimol/L: 14.9067

Surface and Volume Properties
Accessible surface: 508.234	Positive charged surface: 316.887	Negative charged surface: 191.347	Volume: 259.75
Hydrophobic surface: 478.07	Hydrophilic surface: 30.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.