MMsINC Database Search


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

MMsINC code: MMs01739239

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O1c2c(C(=O)C(c3cn(nc3)-c3ccccc3)=C1C)c(cc(O)c2)C

InChI:

InChI=1/C20H16N2O3/c1-12-8-16(23)9-17-18(12)20(24)19(13(2)25-17)14-10-21-22(11-14)15-6-4-3-5-7-15/h3-11,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.502 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.83132	SlogP: 3.89262	Reactive groups: 1

Topological Properties
Globularity: 0.0544441	Sterimol/B1: 2.0608	Sterimol/B2: 2.73094	Sterimol/B3: 4.51862
Sterimol/B4: 8.24312	Sterimol/L: 17.7701

Surface and Volume Properties
Accessible surface: 573.112	Positive charged surface: 328.905	Negative charged surface: 244.206	Volume: 313.375
Hydrophobic surface: 478.153	Hydrophilic surface: 94.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.