PUBCHEM-ZINC04823064

MMsINC code: MMs03175342

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₅
• SMILES: O1C(COC(=O)C23CC4CC(C2)CC(C3)C4)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C21H27N5O5/c22-17-14-18(24-8-23-17)26(9-25-14)19-16(28)15(27)13(31-19)7-30-20(29)21-4-10-1-11(5-21)3-12(2-10)6-21/h8-13,15-16,19,27-28H,1-7H2,(H2,22,23,24)/t10-,11+,12-,13-,15+,16+,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=124.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.477 g/mol
• logS: -4.97126
• SlogP: 0.8828
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650997
• Sterimol/B1: 2.87086
• Sterimol/B2: 4.69788
• Sterimol/B3: 4.77119
• Sterimol/B4: 7.05537
• Sterimol/L: 17.707

Surface and Volume Properties

• Accessible surface: 663.525
• Positive charged surface: 514.82
• Negative charged surface: 148.705
• Volume: 380.5
• Hydrophobic surface: 394.033
• Hydrophilic surface: 269.492

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0