MMsINC Database Search


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

MMsINC code: MMs02897203

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc(ccc1)\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C22H18N2O5/c1-28-19-11-7-17(8-12-19)22(27)29-20-4-2-3-15(13-20)14-23-24-21(26)16-5-9-18(25)10-6-16/h2-14,25H,1H3,(H,24,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.314 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.34064	SlogP: 3.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0193471	Sterimol/B1: 2.38854	Sterimol/B2: 2.60344	Sterimol/B3: 4.68896
Sterimol/B4: 8.30869	Sterimol/L: 23.2741

Surface and Volume Properties
Accessible surface: 706.987	Positive charged surface: 419.044	Negative charged surface: 287.943	Volume: 364.75
Hydrophobic surface: 537.219	Hydrophilic surface: 169.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.