MMsINC Database Search


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

MMsINC code: MMs01610636

Type: Neutral
Formula: C₂₄H₃₄N₂O₅

SMILES:

O1CCN(CC1)C(=O)CC1(CCCCC1)CC(OCC(=O)Nc1ccc(cc1)CC)=O

InChI:

InChI=1/C24H34N2O5/c1-2-19-6-8-20(9-7-19)25-21(27)18-31-23(29)17-24(10-4-3-5-11-24)16-22(28)26-12-14-30-15-13-26/h6-9H,2-5,10-18H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.73 kcal/mol

Physical Properties
Molecular Weight: 430.545 g/mol	logS: -5.78201	SlogP: 3.32017	Reactive groups: 1

Topological Properties
Globularity: 0.0407303	Sterimol/B1: 2.72034	Sterimol/B2: 4.66555	Sterimol/B3: 4.72106
Sterimol/B4: 6.5097	Sterimol/L: 22.2858

Surface and Volume Properties
Accessible surface: 751.052	Positive charged surface: 565.064	Negative charged surface: 185.988	Volume: 424.5
Hydrophobic surface: 633.203	Hydrophilic surface: 117.849

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.