MMsINC Database Search


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

MMsINC code: MMs01252384

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(Cn1c2c(nc1C)cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-12-17-14-9-5-6-10-15(14)18(12)11-16(19)13-7-3-2-4-8-13/h2-10,16,19H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4396 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.25624	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0349543	Sterimol/B1: 2.31029	Sterimol/B2: 2.44836	Sterimol/B3: 3.40148
Sterimol/B4: 7.87757	Sterimol/L: 14.7993

Surface and Volume Properties
Accessible surface: 483.342	Positive charged surface: 268.447	Negative charged surface: 214.895	Volume: 256.375
Hydrophobic surface: 428.659	Hydrophilic surface: 54.683

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.