MMsINC Database Search


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

MMsINC code: MMs00049157

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)c1n2c(nc1-c1ccccc1)C=C(C=C2)C)CC

InChI:

InChI=1/C17H16N2O2/c1-3-21-17(20)16-15(13-7-5-4-6-8-13)18-14-11-12(2)9-10-19(14)16/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1088 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.20316	SlogP: 3.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0405424	Sterimol/B1: 2.46844	Sterimol/B2: 2.63457	Sterimol/B3: 3.11825
Sterimol/B4: 9.65595	Sterimol/L: 14.9166

Surface and Volume Properties
Accessible surface: 529.093	Positive charged surface: 319.418	Negative charged surface: 209.676	Volume: 278.25
Hydrophobic surface: 467.741	Hydrophilic surface: 61.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.