NCID-ZINC01576393

MMsINC code: MMs02234957

• Type: Neutral
• Formula: C₂₁H₂₄N₆O₇
• SMILES: O=C1NC(=NC2=C1NC(CC2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H24N6O7/c22-21-25-14-6-3-12(23-17(14)19(32)26-21)9-27(10-28)13-4-1-11(2-5-13)18(31)24-15(20(33)34)7-8-16(29)30/h1-2,4-5,10,12,15,23H,3,6-9H2,(H,24,31)(H,29,30)(H,33,34)(H3,22,25,26,32)/t12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=69.7123 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.458 g/mol
• logS: -2.98585
• SlogP: -0.8947
• Reactive groups: 0

Topological Properties

• Globularity: 0.114458
• Sterimol/B1: 2.82987
• Sterimol/B2: 4.63235
• Sterimol/B3: 5.87074
• Sterimol/B4: 6.99226
• Sterimol/L: 19.5803

Surface and Volume Properties

• Accessible surface: 732.511
• Positive charged surface: 467.337
• Negative charged surface: 265.173
• Volume: 406.375
• Hydrophobic surface: 312.397
• Hydrophilic surface: 420.114

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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