MMsINC Database Search


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

MMsINC code: MMs00655638

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

O1CC(COC12c1c(N(CC(=O)N(CC)CC)C2=O)cccc1)(C)c1ccccc1

InChI:

InChI=1/C24H28N2O4/c1-4-25(5-2)21(27)15-26-20-14-10-9-13-19(20)24(22(26)28)29-16-23(3,17-30-24)18-11-7-6-8-12-18/h6-14H,4-5,15-17H2,1-3H3/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.85 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -4.72016	SlogP: 3.3706	Reactive groups: 0

Topological Properties
Globularity: 0.105906	Sterimol/B1: 2.2514	Sterimol/B2: 2.44006	Sterimol/B3: 5.80105
Sterimol/B4: 10.5311	Sterimol/L: 16.2473

Surface and Volume Properties
Accessible surface: 670.68	Positive charged surface: 423.465	Negative charged surface: 247.216	Volume: 402
Hydrophobic surface: 555.255	Hydrophilic surface: 115.425

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.