PUBCHEM-ZINC06616584

MMsINC code: MMs03821849

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₄
• SMILES: Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NC1CCCCCCC1)CO
• InChI: InChI=1/C22H29N3O4/c26-15-19(22(29)23-16-8-4-2-1-3-5-9-16)24-21(28)18-14-17(10-11-20(18)27)25-12-6-7-13-25/h6-7,10-14,16,19,26-27H,1-5,8-9,15H2,(H,23,29)(H,24,28)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=147.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.491 g/mol
• logS: -3.80176
• SlogP: 2.5027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718729
• Sterimol/B1: 2.35328
• Sterimol/B2: 3.87108
• Sterimol/B3: 5.11766
• Sterimol/B4: 9.30313
• Sterimol/L: 16.8415

Surface and Volume Properties

• Accessible surface: 689.147
• Positive charged surface: 435.064
• Negative charged surface: 254.083
• Volume: 385.875
• Hydrophobic surface: 508.814
• Hydrophilic surface: 180.333

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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