MMsINC Database Search


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

MMsINC code: MMs01066152

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

o1c(nc(COc2ccc(cc2)C)c1C)-c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C24H22N2O4/c1-16-5-11-20(12-6-16)29-15-22-17(2)30-24(26-22)19-9-7-18(8-10-19)23(27)25-14-21-4-3-13-28-21/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.478 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -7.30918	SlogP: 5.59324	Reactive groups: 0

Topological Properties
Globularity: 0.0259922	Sterimol/B1: 3.13536	Sterimol/B2: 3.50491	Sterimol/B3: 3.87128
Sterimol/B4: 8.84254	Sterimol/L: 21.5316

Surface and Volume Properties
Accessible surface: 739.506	Positive charged surface: 414.86	Negative charged surface: 324.646	Volume: 389.75
Hydrophobic surface: 640.114	Hydrophilic surface: 99.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.