NCID-ZINC04430519

MMsINC code: MMs02388265

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₆
• SMILES: O=C1NC(=O)N=C2N(c3cc(CC)c(cc3N=C12)CC)CC(O)C(O)C(O)CO
• InChI: InChI=1/C19H24N4O6/c1-3-9-5-11-12(6-10(9)4-2)23(7-13(25)16(27)14(26)8-24)17-15(20-11)18(28)22-19(29)21-17/h5-6,13-14,16,24-27H,3-4,7-8H2,1-2H3,(H,22,28,29)/t13-,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=116.511 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.423 g/mol
• logS: -4.11303
• SlogP: -0.57286
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655298
• Sterimol/B1: 2.48759
• Sterimol/B2: 3.87961
• Sterimol/B3: 4.77084
• Sterimol/B4: 8.97191
• Sterimol/L: 16.0674

Surface and Volume Properties

• Accessible surface: 621.707
• Positive charged surface: 396.234
• Negative charged surface: 225.474
• Volume: 360.25
• Hydrophobic surface: 288.939
• Hydrophilic surface: 332.768

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1