MMsINC Database Search


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

MMsINC code: MMs03011162

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(CC)c1ncccc1C(OCC(=O)c1c2c(n(C)c1-c1ccccc1)cccc2)=O

InChI:

InChI=1/C25H22N2O4/c1-3-30-24-19(13-9-15-26-24)25(29)31-16-21(28)22-18-12-7-8-14-20(18)27(2)23(22)17-10-5-4-6-11-17/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.106 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -5.87566	SlogP: 5.0379	Reactive groups: 0

Topological Properties
Globularity: 0.0166161	Sterimol/B1: 2.90667	Sterimol/B2: 3.06185	Sterimol/B3: 4.67158
Sterimol/B4: 9.02623	Sterimol/L: 17.1799

Surface and Volume Properties
Accessible surface: 710.229	Positive charged surface: 456.431	Negative charged surface: 248.117	Volume: 400.125
Hydrophobic surface: 617.93	Hydrophilic surface: 92.299

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.