MMsINC Database Search


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

MMsINC code: MMs00680338

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(OCc1ccccc1)=O)-c1ccccc1

InChI:

InChI=1/C25H22N2O4/c1-29-22-14-13-19(15-23(22)30-2)24-21(16-27(26-24)20-11-7-4-8-12-20)25(28)31-17-18-9-5-3-6-10-18/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.249 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.18436	SlogP: 5.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0631344	Sterimol/B1: 2.1487	Sterimol/B2: 2.53422	Sterimol/B3: 4.82962
Sterimol/B4: 13.7368	Sterimol/L: 17.9881

Surface and Volume Properties
Accessible surface: 739.997	Positive charged surface: 465.379	Negative charged surface: 274.619	Volume: 400.375
Hydrophobic surface: 663.715	Hydrophilic surface: 76.282

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.