ANALYTICONDISCOVERY-ZINC05434145

MMsINC code: MMs00038036

• Type: Neutral
• Formula: C₂₂H₂₄N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccccc1)C(=O)c1nccnc1
• InChI: InChI=1/C22H24N6O4/c29-19-16(7-4-8-25-19)26-20(30)18-14-27(21(31)15-5-2-1-3-6-15)11-12-28(18)22(32)17-13-23-9-10-24-17/h1-3,5-6,9-10,13,16,18H,4,7-8,11-12,14H2,(H,25,29)(H,26,30)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=218.335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.472 g/mol
• logS: -1.9425
• SlogP: -0.1618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0951101
• Sterimol/B1: 2.097
• Sterimol/B2: 3.57037
• Sterimol/B3: 3.68937
• Sterimol/B4: 11.284
• Sterimol/L: 15.8716

Surface and Volume Properties

• Accessible surface: 696.609
• Positive charged surface: 520.859
• Negative charged surface: 175.749
• Volume: 395.875
• Hydrophobic surface: 539.638
• Hydrophilic surface: 156.971

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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