PUBCHEM-ZINC03869617

MMsINC code: MMs03078709

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₆
• SMILES: O=C1NC(=O)N=C2N(c3cc(C)c(cc3NC12)C)CC(O)C(O)C(O)CO
• InChI: InChI=1/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-14,18,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=127.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.385 g/mol
• logS: -2.42341
• SlogP: -1.37276
• Reactive groups: 0

Topological Properties

• Globularity: 0.0760189
• Sterimol/B1: 2.55311
• Sterimol/B2: 2.90616
• Sterimol/B3: 3.97633
• Sterimol/B4: 10.0612
• Sterimol/L: 14.8399

Surface and Volume Properties

• Accessible surface: 579.731
• Positive charged surface: 376.473
• Negative charged surface: 203.258
• Volume: 330.75
• Hydrophobic surface: 290.297
• Hydrophilic surface: 289.434

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0