NIH-ZINC06498956

MMsINC code: MMs02537966

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₆
• SMILES: O(CC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C25H31N3O6/c1-7-34-17-10-8-16(9-11-17)21-19(23(30)24(31)28(21)13-12-27(4)5)22(29)18-14(2)20(25(32)33-6)26-15(18)3/h8-11,19,21,26H,7,12-13H2,1-6H3/t19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=107.737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.538 g/mol
• logS: -3.48815
• SlogP: 2.42544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678244
• Sterimol/B1: 2.3248
• Sterimol/B2: 2.69206
• Sterimol/B3: 5.29087
• Sterimol/B4: 11.0101
• Sterimol/L: 19.2835

Surface and Volume Properties

• Accessible surface: 755.369
• Positive charged surface: 538.661
• Negative charged surface: 216.708
• Volume: 448.875
• Hydrophobic surface: 564.577
• Hydrophilic surface: 190.792

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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