PUBCHEM-ZINC06592888

MMsINC code: MMs03811522

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₄
• SMILES: O=C1N(C(C)(C)C)C(=O)C2C1C(NC2\C=C\c1ccccc1)(CCCC)C(O)=O
• InChI: InChI=1/C23H30N2O4/c1-5-6-14-23(21(28)29)18-17(19(26)25(20(18)27)22(2,3)4)16(24-23)13-12-15-10-8-7-9-11-15/h7-13,16-18,24H,5-6,14H2,1-4H3,(H,28,29)/b13-12+/t16-,17+,18+,23-/m0/s1

Potential Energy
Epot(MMFF94)=109.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.503 g/mol
• logS: -4.43262
• SlogP: 3.0849
• Reactive groups: 0

Topological Properties

• Globularity: 0.143311
• Sterimol/B1: 3.42245
• Sterimol/B2: 3.47856
• Sterimol/B3: 4.8655
• Sterimol/B4: 9.07852
• Sterimol/L: 17.1486

Surface and Volume Properties

• Accessible surface: 673.926
• Positive charged surface: 421.55
• Negative charged surface: 252.376
• Volume: 396.125
• Hydrophobic surface: 476.953
• Hydrophilic surface: 196.973

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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