MMsINC Database Search


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

MMsINC code: MMs00341377

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OC)cc3)c(OC)cc1)cccc2

InChI:

InChI=1/C22H18N2O4/c1-26-16-10-7-14(8-11-16)21(25)23-18-13-15(9-12-19(18)27-2)22-24-17-5-3-4-6-20(17)28-22/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.473 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.7713	SlogP: 4.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0119808	Sterimol/B1: 2.52709	Sterimol/B2: 3.34887	Sterimol/B3: 3.98839
Sterimol/B4: 8.51393	Sterimol/L: 20.3552

Surface and Volume Properties
Accessible surface: 661.325	Positive charged surface: 429.857	Negative charged surface: 231.467	Volume: 350.25
Hydrophobic surface: 571.567	Hydrophilic surface: 89.758

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.