NCID-ZINC05395601

MMsINC code: MMs02458898

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(NCCc3ccccc3)c2nc1)N
• InChI: InChI=1/C18H22N6O4/c19-18-22-15(20-7-6-10-4-2-1-3-5-10)12-16(23-18)24(9-21-12)17-14(27)13(26)11(8-25)28-17/h1-5,9,11,13-14,17,25-27H,6-8H2,(H3,19,20,22,23)/t11-,13+,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=102.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.412 g/mol
• logS: -3.19025
• SlogP: -0.22993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0448956
• Sterimol/B1: 3.59072
• Sterimol/B2: 3.75208
• Sterimol/B3: 4.41318
• Sterimol/B4: 5.9097
• Sterimol/L: 19.6114

Surface and Volume Properties

• Accessible surface: 659.648
• Positive charged surface: 478.816
• Negative charged surface: 180.831
• Volume: 347
• Hydrophobic surface: 370.675
• Hydrophilic surface: 288.973

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