PUBCHEM-ZINC06381034

MMsINC code: MMs03695229

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(CC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
• InChI: InChI=1/C24H28N2O5/c1-5-31-19-8-6-7-17(15-19)21-20(22(27)16-9-11-18(30-4)12-10-16)23(28)24(29)26(21)14-13-25(2)3/h6-12,15,20-21H,5,13-14H2,1-4H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=106.635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.0868
• SlogP: 2.7025
• Reactive groups: 0

Topological Properties

• Globularity: 0.13327
• Sterimol/B1: 2.48435
• Sterimol/B2: 2.81679
• Sterimol/B3: 6.39978
• Sterimol/B4: 12.4624
• Sterimol/L: 18.2925

Surface and Volume Properties

• Accessible surface: 735.27
• Positive charged surface: 509.63
• Negative charged surface: 225.64
• Volume: 416.375
• Hydrophobic surface: 596.446
• Hydrophilic surface: 138.824

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1