MMsINC Database Search


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

MMsINC code: MMs00137703

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C16H16N2O2/c1-10-4-6-12-13(8-10)18-16(17-12)11-5-7-14(19-2)15(9-11)20-3/h4-9H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7371 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.06492	SlogP: 3.55552	Reactive groups: 0

Topological Properties
Globularity: 0.0079592	Sterimol/B1: 2.3764	Sterimol/B2: 2.51207	Sterimol/B3: 4.89413
Sterimol/B4: 5.337	Sterimol/L: 16.914

Surface and Volume Properties
Accessible surface: 525.084	Positive charged surface: 366.113	Negative charged surface: 158.97	Volume: 264.375
Hydrophobic surface: 471.326	Hydrophilic surface: 53.758

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.