PUBCHEM-ZINC06592799

MMsINC code: MMs03811453

• 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)=107.655 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: 0.214654
• Sterimol/B1: 3.15249
• Sterimol/B2: 5.45936
• Sterimol/B3: 6.12649
• Sterimol/B4: 7.84903
• Sterimol/L: 14.3304

Surface and Volume Properties

• Accessible surface: 667.04
• Positive charged surface: 428.096
• Negative charged surface: 238.944
• Volume: 395.25
• Hydrophobic surface: 480.799
• Hydrophilic surface: 186.241

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