PUBCHEM-ZINC04823326

MMsINC code: MMs03175424

• Type: Neutral
• Formula: C₂₁H₂₇N₅O₅
• SMILES: O1C(COC(=O)C2C3CC4CC2CC(C3)C4)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C21H27N5O5/c22-18-15-19(24-7-23-18)26(8-25-15)20-17(28)16(27)13(31-20)6-30-21(29)14-11-2-9-1-10(4-11)5-12(14)3-9/h7-14,16-17,20,27-28H,1-6H2,(H2,22,23,24)/t9-,10+,11-,12+,13-,14-,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=108.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.477 g/mol
• logS: -5.28471
• SlogP: 0.7387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676917
• Sterimol/B1: 2.62144
• Sterimol/B2: 4.63072
• Sterimol/B3: 5.2638
• Sterimol/B4: 6.37023
• Sterimol/L: 17.6803

Surface and Volume Properties

• Accessible surface: 665.563
• Positive charged surface: 533.016
• Negative charged surface: 132.547
• Volume: 381.125
• Hydrophobic surface: 402.001
• Hydrophilic surface: 263.562

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