NIH-ZINC04039825

MMsINC code: MMs02528452

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₆
• SMILES: o1c(ccc1C)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C)C(OCC)=O
• InChI: InChI=1/C23H29N3O6/c1-7-31-23(30)18-13(3)16(14(4)24-18)20(27)17-19(15-9-8-12(2)32-15)26(11-10-25(5)6)22(29)21(17)28/h8-9,19,24,27H,7,10-11H2,1-6H3/b20-17-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=78.9667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.5 g/mol
• logS: -3.60439
• SlogP: 2.78846
• Reactive groups: 1

Topological Properties

• Globularity: 0.216627
• Sterimol/B1: 2.47088
• Sterimol/B2: 4.33296
• Sterimol/B3: 6.61765
• Sterimol/B4: 8.15891
• Sterimol/L: 17.771

Surface and Volume Properties

• Accessible surface: 716.772
• Positive charged surface: 497.318
• Negative charged surface: 219.455
• Volume: 421.125
• Hydrophobic surface: 522.016
• Hydrophilic surface: 194.756

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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