NCID-ZINC01698167

MMsINC code: MMs02328534

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)C(Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C)N
• InChI: InChI=1/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/t9-,12+/m1/s1

Potential Energy
Epot(MMFF94)=81.1202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.431 g/mol
• logS: -2.35255
• SlogP: 0.4826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0495809
• Sterimol/B1: 2.18525
• Sterimol/B2: 3.88052
• Sterimol/B3: 6.04909
• Sterimol/B4: 6.62581
• Sterimol/L: 21.1751

Surface and Volume Properties

• Accessible surface: 732.022
• Positive charged surface: 455.069
• Negative charged surface: 276.953
• Volume: 392.875
• Hydrophobic surface: 273.999
• Hydrophilic surface: 458.023

Pharmacophoric Properties

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