PUBCHEM-ZINC06392839

MMsINC code: MMs03703880

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₃
• SMILES: O(Cc1ccccc1)c1ccc(cc1)C(N1CCCCC1C(O)=O)Cc1ncccc1
• InChI: InChI=1/C26H28N2O3/c29-26(30)24-11-5-7-17-28(24)25(18-22-10-4-6-16-27-22)21-12-14-23(15-13-21)31-19-20-8-2-1-3-9-20/h1-4,6,8-10,12-16,24-25H,5,7,11,17-19H2,(H,29,30)/t24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=146.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.521 g/mol
• logS: -4.54875
• SlogP: 5.24537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907266
• Sterimol/B1: 4.1811
• Sterimol/B2: 4.219
• Sterimol/B3: 5.31173
• Sterimol/B4: 5.52807
• Sterimol/L: 20.348

Surface and Volume Properties

• Accessible surface: 689.94
• Positive charged surface: 437.258
• Negative charged surface: 252.682
• Volume: 412.875
• Hydrophobic surface: 607.43
• Hydrophilic surface: 82.51

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: 1
• Oprea's lead like rule: 1