NCID-ZINC04984385

MMsINC code: MMs02424291

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)CC(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H21N7O6/c21-20-26-17-16(18(31)27-20)24-12(9-23-17)8-22-11-3-1-10(2-4-11)7-14(28)25-13(19(32)33)5-6-15(29)30/h1-4,9,13,22H,5-8H2,(H,25,28)(H,29,30)(H,32,33)(H3,21,23,26,27,31)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=80.2654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.431 g/mol
• logS: -2.08681
• SlogP: 0.02137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0459696
• Sterimol/B1: 2.29258
• Sterimol/B2: 4.13784
• Sterimol/B3: 5.80316
• Sterimol/B4: 6.51319
• Sterimol/L: 23.6805

Surface and Volume Properties

• Accessible surface: 750.38
• Positive charged surface: 487.809
• Negative charged surface: 262.57
• Volume: 393.5
• Hydrophobic surface: 297.886
• Hydrophilic surface: 452.494

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0