CHEMDIV-ZINC06772220

MMsINC code: MMs01019822

• Type: Neutral
• Formula: C₂₆H₃₁N₃O₂
• SMILES: o1c(nc(CN2CC(CCC2)C(=O)NCc2ccc(cc2)C)c1C)-c1cc(ccc1)C
• InChI: InChI=1/C26H31N3O2/c1-18-9-11-21(12-10-18)15-27-25(30)23-8-5-13-29(16-23)17-24-20(3)31-26(28-24)22-7-4-6-19(2)14-22/h4,6-7,9-12,14,23H,5,8,13,15-17H2,1-3H3,(H,27,30)/t23-/m0/s1

Potential Energy
Epot(MMFF94)=82.4526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.553 g/mol
• logS: -6.42
• SlogP: 5.32806
• Reactive groups: 0

Topological Properties

• Globularity: 0.0503616
• Sterimol/B1: 2.51686
• Sterimol/B2: 3.13151
• Sterimol/B3: 5.54999
• Sterimol/B4: 7.79058
• Sterimol/L: 23.5851

Surface and Volume Properties

• Accessible surface: 775.173
• Positive charged surface: 508.743
• Negative charged surface: 266.43
• Volume: 428
• Hydrophobic surface: 695.071
• Hydrophilic surface: 80.102

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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