PUBCHEM-ZINC05383676

MMsINC code: MMs03253692

• Type: Neutral
• Formula: C₂₃H₃₃N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NCCCCCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
• InChI: InChI=1/C23H33N3O5/c1-23(2,3)31-22(29)24-13-9-5-6-12-20(27)26-19(21(28)30-4)14-16-15-25-18-11-8-7-10-17(16)18/h7-8,10-11,15,19,25H,5-6,9,12-14H2,1-4H3,(H,24,29)(H,26,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=58.8277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.533 g/mol
• logS: -4.0088
• SlogP: 3.45327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365546
• Sterimol/B1: 3.66979
• Sterimol/B2: 4.26451
• Sterimol/B3: 5.39614
• Sterimol/B4: 8.33106
• Sterimol/L: 20.7824

Surface and Volume Properties

• Accessible surface: 791.926
• Positive charged surface: 564.168
• Negative charged surface: 224.895
• Volume: 431.5
• Hydrophobic surface: 585.336
• Hydrophilic surface: 206.59

Pharmacophoric Properties

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