NCID-ZINC04621596

MMsINC code: MMs02392121

• Type: Neutral
• Formula: C₂₀H₂₄N₈O₇
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C(=O)N)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H24N8O7/c21-19-26-15-14(17(32)27-19)28(20(22)35)11(8-24-15)7-23-10-3-1-9(2-4-10)16(31)25-12(18(33)34)5-6-13(29)30/h1-4,11-12,23H,5-8H2,(H2,22,35)(H,25,31)(H,29,30)(H,33,34)(H4,21,24,26,27,32)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=92.7593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.461 g/mol
• logS: -2.77599
• SlogP: -1.8876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804764
• Sterimol/B1: 2.71725
• Sterimol/B2: 2.8423
• Sterimol/B3: 6.33948
• Sterimol/B4: 8.69458
• Sterimol/L: 17.0771

Surface and Volume Properties

• Accessible surface: 743.217
• Positive charged surface: 491.298
• Negative charged surface: 251.918
• Volume: 412.75
• Hydrophobic surface: 252.402
• Hydrophilic surface: 490.815

Pharmacophoric Properties

• Hydrogen bond donors: 10
• 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