CHEMDIV-ZINC04792743

MMsINC code: MMs00956576

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₅
• SMILES: O(C)c1cc2c(NC(=O)N(CCCCCC(=O)NCc3ccccc3)C2=O)cc1OC
• InChI: InChI=1/C23H27N3O5/c1-30-19-13-17-18(14-20(19)31-2)25-23(29)26(22(17)28)12-8-4-7-11-21(27)24-15-16-9-5-3-6-10-16/h3,5-6,9-10,13-14H,4,7-8,11-12,15H2,1-2H3,(H,24,27)(H,25,29)

Potential Energy
Epot(MMFF94)=53.7041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.485 g/mol
• logS: -4.36037
• SlogP: 3.8347
• Reactive groups: 0

Topological Properties

• Globularity: 0.026211
• Sterimol/B1: 2.27592
• Sterimol/B2: 3.53531
• Sterimol/B3: 3.97158
• Sterimol/B4: 8.33772
• Sterimol/L: 24.7307

Surface and Volume Properties

• Accessible surface: 766.993
• Positive charged surface: 551.192
• Negative charged surface: 215.801
• Volume: 407.75
• Hydrophobic surface: 605.097
• Hydrophilic surface: 161.896

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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