PUBCHEM-ZINC06037257

MMsINC code: MMs03507287

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₅
• SMILES: O1C(C(C)C)C(=O)NC(CCCc2ccccc2)C(=O)NC(=C)C(=O)NC(C)C1=O
• InChI: InChI=1/C22H29N3O5/c1-13(2)18-21(28)25-17(12-8-11-16-9-6-5-7-10-16)20(27)23-14(3)19(26)24-15(4)22(29)30-18/h5-7,9-10,13,15,17-18H,3,8,11-12H2,1-2,4H3,(H,23,27)(H,24,26)(H,25,28)/t15-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=153.755 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.49 g/mol
• logS: -4.83136
• SlogP: 1.21007
• Reactive groups: 1

Topological Properties

• Globularity: 0.114336
• Sterimol/B1: 2.71165
• Sterimol/B2: 4.16147
• Sterimol/B3: 5.16757
• Sterimol/B4: 7.2736
• Sterimol/L: 16.1663

Surface and Volume Properties

• Accessible surface: 628.678
• Positive charged surface: 382.141
• Negative charged surface: 246.537
• Volume: 395.375
• Hydrophobic surface: 407.803
• Hydrophilic surface: 220.875

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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