PUBCHEM-ZINC06627874

MMsINC code: MMs03829531

• Type: Neutral
• Formula: C₂₅H₂₆N₂O₃
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ncc(cc1)C
• InChI: InChI=1/C25H26N2O3/c1-18-9-14-22(26-16-18)24(27-15-5-8-23(27)25(28)29)20-10-12-21(13-11-20)30-17-19-6-3-2-4-7-19/h2-4,6-7,9-14,16,23-24H,5,8,15,17H2,1H3,(H,28,29)/t23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=138.42 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: 0.0656252
• Sterimol/B1: 2.21413
• Sterimol/B2: 3.00128
• Sterimol/B3: 5.1283
• Sterimol/B4: 10.7314
• Sterimol/L: 18.9102

Surface and Volume Properties

• Accessible surface: 699.652
• Positive charged surface: 453.901
• Negative charged surface: 245.752
• Volume: 400.125
• Hydrophobic surface: 623.026
• Hydrophilic surface: 76.626

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