PUBCHEM-ZINC03795298

MMsINC code: MMs03076392

• Type: Neutral
• Formula: C₁₈H₂₈N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)NCCC1CCCCC1
• InChI: InChI=1/C18H28N6O4/c19-15-12-16(23-18(22-15)20-7-6-10-4-2-1-3-5-10)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h9-11,13-14,17,25-27H,1-8H2,(H3,19,20,22,23)/t11-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=67.5769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.46 g/mol
• logS: -4.36392
• SlogP: 0.4978
• Reactive groups: 0

Topological Properties

• Globularity: 0.0307968
• Sterimol/B1: 3.16086
• Sterimol/B2: 3.56554
• Sterimol/B3: 3.95182
• Sterimol/B4: 7.25208
• Sterimol/L: 20.8364

Surface and Volume Properties

• Accessible surface: 683.575
• Positive charged surface: 559.209
• Negative charged surface: 124.366
• Volume: 367.125
• Hydrophobic surface: 396.069
• Hydrophilic surface: 287.506

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1