MMsINC Database Search


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

MMsINC code: MMs00093050

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OCc1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7841 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.54325	SlogP: 3.41812	Reactive groups: 0

Topological Properties
Globularity: 0.129536	Sterimol/B1: 2.51321	Sterimol/B2: 3.39409	Sterimol/B3: 4.85695
Sterimol/B4: 6.82529	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 481.879	Positive charged surface: 298.095	Negative charged surface: 183.784	Volume: 258.75
Hydrophobic surface: 394.98	Hydrophilic surface: 86.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.