PUBCHEM-ZINC06350905

MMsINC code: MMs03680875

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₄
• SMILES: O=C1N(Cc2ccccc2)C(=O)C2C1C(NC2(C(CC)C)C(O)=O)c1ncccc1
• InChI: InChI=1/C23H25N3O4/c1-3-14(2)23(22(29)30)18-17(19(25-23)16-11-7-8-12-24-16)20(27)26(21(18)28)13-15-9-5-4-6-10-15/h4-12,14,17-19,25H,3,13H2,1-2H3,(H,29,30)/t14-,17-,18+,19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=112.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.47 g/mol
• logS: -3.2944
• SlogP: 2.7587
• Reactive groups: 0

Topological Properties

• Globularity: 0.298809
• Sterimol/B1: 2.36882
• Sterimol/B2: 3.33506
• Sterimol/B3: 6.48956
• Sterimol/B4: 8.35123
• Sterimol/L: 14.3263

Surface and Volume Properties

• Accessible surface: 606.874
• Positive charged surface: 383.667
• Negative charged surface: 223.207
• Volume: 386.25
• Hydrophobic surface: 441.713
• Hydrophilic surface: 165.161

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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