ANALYTICONDISCOVERY-ZINC05413955

MMsINC code: MMs00036863

• Type: Neutral
• Formula: C₂₂H₂₄N₆O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1cccnc1
• InChI: InChI=1/C22H24N6O4/c29-19-17(6-3-9-25-19)26-20(30)18-14-27(21(31)15-4-1-7-23-12-15)10-11-28(18)22(32)16-5-2-8-24-13-16/h1-2,4-5,7-8,12-13,17-18H,3,6,9-11,14H2,(H,25,29)(H,26,30)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=215.37 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.472 g/mol
• logS: -1.78958
• SlogP: -0.1618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791921
• Sterimol/B1: 2.38896
• Sterimol/B2: 4.43732
• Sterimol/B3: 5.57788
• Sterimol/B4: 8.55972
• Sterimol/L: 18.0126

Surface and Volume Properties

• Accessible surface: 674.583
• Positive charged surface: 485.393
• Negative charged surface: 189.19
• Volume: 393.375
• Hydrophobic surface: 508.063
• Hydrophilic surface: 166.52

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