ANALYTICONDISCOVERY-ZINC05433674

MMsINC code: MMs00037482

• Type: Neutral
• Formula: C₂₂H₂₆N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)c1cccnc1
• InChI: InChI=1/C22H26N6O4/c1-26-10-4-7-17(26)22(32)27-11-12-28(21(31)15-5-2-8-23-13-15)18(14-27)20(30)25-16-6-3-9-24-19(16)29/h2,4-5,7-8,10,13,16,18H,3,6,9,11-12,14H2,1H3,(H,24,29)(H,25,30)/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=186.663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.488 g/mol
• logS: -1.53787
• SlogP: 0.1409
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661834
• Sterimol/B1: 2.05448
• Sterimol/B2: 2.532
• Sterimol/B3: 5.08052
• Sterimol/B4: 11.8725
• Sterimol/L: 17.3384

Surface and Volume Properties

• Accessible surface: 676.727
• Positive charged surface: 475.505
• Negative charged surface: 201.222
• Volume: 401.125
• Hydrophobic surface: 505.988
• Hydrophilic surface: 170.739

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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