MMsINC Database Search


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

MMsINC code: MMs02017136

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

O1c2c(-c3nc(NC(=O)c4cc(OC)ccc4)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C21H16N2O4/c1-12-10-17(23-20(24)13-6-5-7-14(11-13)26-2)22-19-15-8-3-4-9-16(15)27-21(25)18(12)19/h3-11H,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.59 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -6.20777	SlogP: 3.85052	Reactive groups: 0

Topological Properties
Globularity: 0.00538372	Sterimol/B1: 2.26851	Sterimol/B2: 2.3459	Sterimol/B3: 2.49314
Sterimol/B4: 9.81949	Sterimol/L: 17.089

Surface and Volume Properties
Accessible surface: 593.918	Positive charged surface: 353.732	Negative charged surface: 235.515	Volume: 330.625
Hydrophobic surface: 480.984	Hydrophilic surface: 112.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.