MMsINC Database Search


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

MMsINC code: MMs00302914

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCC(Nc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C16H16N2O/c1-11(10-19)17-16-12-6-2-4-8-14(12)18-15-9-5-3-7-13(15)16/h2-9,11,19H,10H2,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.797 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.74123	SlogP: 3.1807	Reactive groups: 0

Topological Properties
Globularity: 0.0946761	Sterimol/B1: 2.27879	Sterimol/B2: 3.17912	Sterimol/B3: 4.37824
Sterimol/B4: 8.4133	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 473.955	Positive charged surface: 292.104	Negative charged surface: 175.228	Volume: 252.875
Hydrophobic surface: 368.781	Hydrophilic surface: 105.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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.