COMGENEX-ZINC00746901

MMsINC code: MMs01127213

• Type: Neutral
• Formula: C₂₅H₃₉N₃O₃
• SMILES: O1CCCC1CNC(=O)c1cc(NC(=O)CC(CC(C)(C)C)C)ccc1N1CCCC1
• InChI: InChI=1/C25H39N3O3/c1-18(16-25(2,3)4)14-23(29)27-19-9-10-22(28-11-5-6-12-28)21(15-19)24(30)26-17-20-8-7-13-31-20/h9-10,15,18,20H,5-8,11-14,16-17H2,1-4H3,(H,26,30)(H,27,29)/t18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=199.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.605 g/mol
• logS: -6.20836
• SlogP: 4.5965
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550816
• Sterimol/B1: 2.52067
• Sterimol/B2: 4.72325
• Sterimol/B3: 5.7236
• Sterimol/B4: 8.51138
• Sterimol/L: 18.8592

Surface and Volume Properties

• Accessible surface: 774.15
• Positive charged surface: 594.592
• Negative charged surface: 179.558
• Volume: 449.25
• Hydrophobic surface: 625.706
• Hydrophilic surface: 148.444

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0