MMsINC Database Search


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

MMsINC code: MMs03397548

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(Cc1[nH]c2cc(ccc2n1)C)c1ccccc1OC

InChI:

InChI=1/C16H16N2O2/c1-11-7-8-12-13(9-11)18-16(17-12)10-20-15-6-4-3-5-14(15)19-2/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6495 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.97898	SlogP: 3.72532	Reactive groups: 0

Topological Properties
Globularity: 0.00736679	Sterimol/B1: 2.38489	Sterimol/B2: 2.51251	Sterimol/B3: 3.8607
Sterimol/B4: 5.92535	Sterimol/L: 16.5824

Surface and Volume Properties
Accessible surface: 527.357	Positive charged surface: 349.17	Negative charged surface: 178.187	Volume: 264.125
Hydrophobic surface: 471.122	Hydrophilic surface: 56.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.