NCID-ZINC05374306

MMsINC code: MMs02456929

• Type: Neutral
• Formula: C₁₉H₃₀N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CC(N(O)C(C3)(C)C)(C)C)c2nc1
• InChI: InChI=1/C19H30N6O5/c1-18(2)5-10(6-19(3,4)25(18)29)23-15-12-16(21-8-20-15)24(9-22-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-29H,5-7H2,1-4H3,(H,20,21,23)/t11-,13+,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=129.381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.486 g/mol
• logS: -2.46981
• SlogP: 0.356
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644507
• Sterimol/B1: 2.4672
• Sterimol/B2: 3.46278
• Sterimol/B3: 5.78513
• Sterimol/B4: 6.01518
• Sterimol/L: 18.9291

Surface and Volume Properties

• Accessible surface: 676.293
• Positive charged surface: 525.844
• Negative charged surface: 150.448
• Volume: 390.625
• Hydrophobic surface: 366.066
• Hydrophilic surface: 310.227

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1