NCID-ZINC01698173

MMsINC code: MMs02328544

• Type: Neutral
• Formula: C₂₂H₂₆N₈O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N(C)C)N)nc2)C)cc1)CCC(O)=O
• InChI: InChI=1/C22H26N8O5/c1-29(2)19-17-18(27-22(23)28-19)24-10-13(25-17)11-30(3)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,10,15H,8-9,11H2,1-3H3,(H,26,33)(H,31,32)(H,34,35)(H2,23,24,27,28)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=153.779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.501 g/mol
• logS: -3.45502
• SlogP: 1.0186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0762305
• Sterimol/B1: 3.65687
• Sterimol/B2: 5.43456
• Sterimol/B3: 5.9769
• Sterimol/B4: 6.51168
• Sterimol/L: 19.8576

Surface and Volume Properties

• Accessible surface: 769.224
• Positive charged surface: 552.347
• Negative charged surface: 216.877
• Volume: 436
• Hydrophobic surface: 402.559
• Hydrophilic surface: 366.665

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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