NCID-ZINC01727586

MMsINC code: MMs02351121

• Type: Neutral
• Formula: C₂₂H₂₄N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)CC=C)cc1)CCC(O)=O
• InChI: InChI=1/C22H24N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h2-6,10,15H,1,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=103.433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.485 g/mol
• logS: -3.74472
• SlogP: 1.091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935298
• Sterimol/B1: 2.47566
• Sterimol/B2: 4.06522
• Sterimol/B3: 5.9058
• Sterimol/B4: 11.8636
• Sterimol/L: 18.7461

Surface and Volume Properties

• Accessible surface: 778.459
• Positive charged surface: 495.349
• Negative charged surface: 283.11
• Volume: 426.5
• Hydrophobic surface: 275.348
• Hydrophilic surface: 503.111

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0