MMsINC Database Search


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

MMsINC code: MMs01633308

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C)c1ccccc1Nc1ncccc1C(OCC(=O)c1ccc(cc1)CCC)=O

InChI:

InChI=1/C24H24N2O4/c1-3-7-17-11-13-18(14-12-17)21(27)16-30-24(28)19-8-6-15-25-23(19)26-20-9-4-5-10-22(20)29-2/h4-6,8-15H,3,7,16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.186 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.09404	SlogP: 4.82597	Reactive groups: 0

Topological Properties
Globularity: 0.0133835	Sterimol/B1: 2.49714	Sterimol/B2: 3.82489	Sterimol/B3: 4.47356
Sterimol/B4: 8.27632	Sterimol/L: 21.6174

Surface and Volume Properties
Accessible surface: 728.045	Positive charged surface: 488.559	Negative charged surface: 239.486	Volume: 396.625
Hydrophobic surface: 621.249	Hydrophilic surface: 106.796

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.