FDA-ZINC08101116

MMsINC code: MMs01727633

• Type: Neutral
• Formula: C₂₁H₄₃N₅O₇
• SMILES: O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CCC1C(NC)C
• InChI: InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15+,16+,17-,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=184.268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.603 g/mol
• logS: 0.37085
• SlogP: -3.3275
• Reactive groups: 0

Topological Properties

• Globularity: 0.315009
• Sterimol/B1: 3.05889
• Sterimol/B2: 4.43754
• Sterimol/B3: 5.45972
• Sterimol/B4: 8.67172
• Sterimol/L: 15.1699

Surface and Volume Properties

• Accessible surface: 684.349
• Positive charged surface: 600.021
• Negative charged surface: 84.3277
• Volume: 454.25
• Hydrophobic surface: 434.398
• Hydrophilic surface: 249.951

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 13

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0