SPECS-ZINC04180410

MMsINC code: MMs03937910

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₂
• SMILES: OC1CC2=CCC3C4C\C(=C\c5cnn(CC)c5C)\C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C26H36N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-23,29H,5,7-11,13-14H2,1-4H3/b17-12-/t20-,21+,22-,23-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=150.043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.586 g/mol
• logS: -4.56311
• SlogP: 5.36392
• Reactive groups: 1

Topological Properties

• Globularity: 0.190375
• Sterimol/B1: 2.8519
• Sterimol/B2: 3.31514
• Sterimol/B3: 5.66825
• Sterimol/B4: 9.22703
• Sterimol/L: 15.2953

Surface and Volume Properties

• Accessible surface: 664.729
• Positive charged surface: 476.781
• Negative charged surface: 187.948
• Volume: 416.25
• Hydrophobic surface: 514.778
• Hydrophilic surface: 149.951

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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