ASINEX-ZINC03077639

MMsINC code: MMs00285499

• Type: Neutral
• Formula: C₂₂H₃₃N₃O
• SMILES: O=C(Nc1c2c(nc(CCCC)c1CCC)cccc2)CNC(C)(C)C
• InChI: InChI=1/C22H33N3O/c1-6-8-13-18-16(11-7-2)21(17-12-9-10-14-19(17)24-18)25-20(26)15-23-22(3,4)5/h9-10,12,14,23H,6-8,11,13,15H2,1-5H3,(H,24,25,26)

Potential Energy
Epot(MMFF94)=134.176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.526 g/mol
• logS: -5.66059
• SlogP: 4.85644
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713888
• Sterimol/B1: 2.27677
• Sterimol/B2: 2.36855
• Sterimol/B3: 4.89113
• Sterimol/B4: 10.4809
• Sterimol/L: 16.4103

Surface and Volume Properties

• Accessible surface: 671.505
• Positive charged surface: 449.928
• Negative charged surface: 216.364
• Volume: 383.125
• Hydrophobic surface: 527.089
• Hydrophilic surface: 144.416

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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