ANALYTICONDISCOVERY-ZINC05413851

MMsINC code: MMs00036821

• Type: Neutral
• Formula: C₂₂H₃₀N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)C1CCNCC1)C(=O)c1cccnc1
• InChI: InChI=1/C22H30N6O4/c29-19-17(4-2-8-25-19)26-20(30)18-14-27(21(31)15-5-9-23-10-6-15)11-12-28(18)22(32)16-3-1-7-24-13-16/h1,3,7,13,15,17-18,23H,2,4-6,8-12,14H2,(H,25,29)(H,26,30)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=245.142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.52 g/mol
• logS: -1.35562
• SlogP: -0.871
• Reactive groups: 0

Topological Properties

• Globularity: 0.0735249
• Sterimol/B1: 3.1972
• Sterimol/B2: 3.32071
• Sterimol/B3: 4.26611
• Sterimol/B4: 12.1744
• Sterimol/L: 15.2718

Surface and Volume Properties

• Accessible surface: 692.886
• Positive charged surface: 555.048
• Negative charged surface: 137.838
• Volume: 408.5
• Hydrophobic surface: 532.504
• Hydrophilic surface: 160.382

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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