SIAL-ZINC04533797

MMsINC code: MMs03918871

• Type: Neutral
• Formula: C₂₂H₃₃N₉O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)CCCNC(N)=N)CCCNC(N)=N
• InChI: InChI=1/C22H33N9O2/c23-17(7-3-11-28-21(24)25)19(32)31-18(8-4-12-29-22(26)27)20(33)30-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,5-6,9-10,13,17-18H,3-4,7-8,11-12,23H2,(H,30,33)(H,31,32)(H4,24,25,28)(H4,26,27,29)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=18.9128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.567 g/mol
• logS: -4.77694
• SlogP: 0.11694
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275808
• Sterimol/B1: 2.4688
• Sterimol/B2: 2.77536
• Sterimol/B3: 3.76552
• Sterimol/B4: 14.0803
• Sterimol/L: 21.1962

Surface and Volume Properties

• Accessible surface: 823.344
• Positive charged surface: 564.555
• Negative charged surface: 247.306
• Volume: 442.125
• Hydrophobic surface: 425.427
• Hydrophilic surface: 397.917

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0