NCID-ZINC05496620

MMsINC code: MMs02467989

• Type: Neutral
• Formula: C₂₁H₃₅N₃O₅
• SMILES: O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC1CCCCCCCCCCC1
• InChI: InChI=1/C21H35N3O5/c25-14-16-18(26)19(27)20(29-16)24-13-12-17(23-21(24)28)22-15-10-8-6-4-2-1-3-5-7-9-11-15/h12-13,15-16,18-20,25-27H,1-11,14H2,(H,22,23,28)/t16-,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=184.271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.527 g/mol
• logS: -4.52888
• SlogP: 2.0361
• Reactive groups: 0

Topological Properties

• Globularity: 0.15383
• Sterimol/B1: 4.1466
• Sterimol/B2: 4.91927
• Sterimol/B3: 5.21879
• Sterimol/B4: 5.83071
• Sterimol/L: 15.769

Surface and Volume Properties

• Accessible surface: 656.204
• Positive charged surface: 479.593
• Negative charged surface: 176.611
• Volume: 395.25
• Hydrophobic surface: 470.815
• Hydrophilic surface: 185.389

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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