PUBCHEM-ZINC06906721

MMsINC code: MMs03897139

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCCC(C)C
• InChI: InChI=1/C24H29N3O3/c1-17(2)12-13-25-23(28)22(14-19-15-26-21-11-7-6-10-20(19)21)27-24(29)30-16-18-8-4-3-5-9-18/h3-11,15,17,22,26H,12-14,16H2,1-2H3,(H,25,28)(H,27,29)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=62.6364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.514 g/mol
• logS: -5.45909
• SlogP: 4.43407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541282
• Sterimol/B1: 3.66824
• Sterimol/B2: 3.94148
• Sterimol/B3: 5.08776
• Sterimol/B4: 8.44718
• Sterimol/L: 20.0121

Surface and Volume Properties

• Accessible surface: 735.218
• Positive charged surface: 472.589
• Negative charged surface: 260.413
• Volume: 409.625
• Hydrophobic surface: 580.96
• Hydrophilic surface: 154.258

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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