NIH-ZINC04041202

MMsINC code: MMs02528885

• Type: Neutral
• Formula: C₂₅H₂₅N₃O₅
• SMILES: o1c2c(cc1C(=O)C1C(N(CCCN3CCOCC3)C(=O)C1=O)c1ncccc1)cccc2
• InChI: InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,21-22H,5,10-15H2/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=90.4175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.491 g/mol
• logS: -4.64511
• SlogP: 2.5971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811592
• Sterimol/B1: 2.87291
• Sterimol/B2: 4.20528
• Sterimol/B3: 5.80979
• Sterimol/B4: 9.63426
• Sterimol/L: 20.4638

Surface and Volume Properties

• Accessible surface: 743.739
• Positive charged surface: 494.746
• Negative charged surface: 243.484
• Volume: 416.75
• Hydrophobic surface: 618.223
• Hydrophilic surface: 125.516

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1