COMGENEX-ZINC04753995

MMsINC code: MMs01157950

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₃
• SMILES: O1c2cc(ccc2OC1)C(CC(=O)NCCCCC)c1n2c(nc1)C=CC=C2
• InChI: InChI=1/C22H25N3O3/c1-2-3-5-10-23-22(26)13-17(16-8-9-19-20(12-16)28-15-27-19)18-14-24-21-7-4-6-11-25(18)21/h4,6-9,11-12,14,17H,2-3,5,10,13,15H2,1H3,(H,23,26)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=67.8065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.46 g/mol
• logS: -4.01514
• SlogP: 3.9377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774744
• Sterimol/B1: 3.89305
• Sterimol/B2: 4.17235
• Sterimol/B3: 4.874
• Sterimol/B4: 8.23559
• Sterimol/L: 19.6575

Surface and Volume Properties

• Accessible surface: 677.596
• Positive charged surface: 474.322
• Negative charged surface: 203.274
• Volume: 371.875
• Hydrophobic surface: 541.568
• Hydrophilic surface: 136.028

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1