CHEMDIV-ZINC05054058

MMsINC code: MMs00983925

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₃
• SMILES: O(C(=O)c1c(C)c(n(CC(=O)NC2CCCC(C)C2C)c1C)-c1ccccc1)CC
• InChI: InChI=1/C25H34N2O3/c1-6-30-25(29)23-18(4)24(20-12-8-7-9-13-20)27(19(23)5)15-22(28)26-21-14-10-11-16(2)17(21)3/h7-9,12-13,16-17,21H,6,10-11,14-15H2,1-5H3,(H,26,28)/t16-,17-,21+/m0/s1

Potential Energy
Epot(MMFF94)=99.799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.558 g/mol
• logS: -5.66079
• SlogP: 5.15594
• Reactive groups: 0

Topological Properties

• Globularity: 0.101434
• Sterimol/B1: 2.14332
• Sterimol/B2: 2.49251
• Sterimol/B3: 6.29617
• Sterimol/B4: 11.24
• Sterimol/L: 17.2203

Surface and Volume Properties

• Accessible surface: 720.087
• Positive charged surface: 473.501
• Negative charged surface: 246.587
• Volume: 424
• Hydrophobic surface: 599.58
• Hydrophilic surface: 120.507

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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