NCID-ZINC05371091

MMsINC code: MMs02455877

• Type: Neutral
• Formula: C₂₀H₂₂N₈O₆
• SMILES: O=C1NC(=NC=2NCC3N(C1=2)C(=N)N(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H22N8O6/c21-19-25-15-14(17(32)26-19)28-11(7-23-15)8-27(20(28)22)10-3-1-9(2-4-10)16(31)24-12(18(33)34)5-6-13(29)30/h1-4,11-12,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/b22-20+/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=80.4047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.446 g/mol
• logS: -3.14667
• SlogP: -1.62343
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359001
• Sterimol/B1: 3.18906
• Sterimol/B2: 4.11822
• Sterimol/B3: 4.55477
• Sterimol/B4: 6.65676
• Sterimol/L: 19.9897

Surface and Volume Properties

• Accessible surface: 728.978
• Positive charged surface: 492.518
• Negative charged surface: 236.46
• Volume: 400
• Hydrophobic surface: 272.194
• Hydrophilic surface: 456.784

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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