PUBCHEM-ZINC06627818

MMsINC code: MMs03829485

• Type: Neutral
• Formula: C₂₅H₂₆N₂O₃
• SMILES: O(Cc1ccccc1)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ncc(cc1)C
• InChI: InChI=1/C25H26N2O3/c1-18-12-13-22(26-16-18)24(27-14-6-11-23(27)25(28)29)20-9-5-10-21(15-20)30-17-19-7-3-2-4-8-19/h2-5,7-10,12-13,15-16,23-24H,6,11,14,17H2,1H3,(H,28,29)/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=141.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.494 g/mol
• logS: -4.44598
• SlogP: 4.96932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865258
• Sterimol/B1: 2.40887
• Sterimol/B2: 3.41249
• Sterimol/B3: 5.12644
• Sterimol/B4: 10.2104
• Sterimol/L: 17.8165

Surface and Volume Properties

• Accessible surface: 696.262
• Positive charged surface: 463.343
• Negative charged surface: 232.919
• Volume: 397.125
• Hydrophobic surface: 623.73
• Hydrophilic surface: 72.532

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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