NCID-ZINC01579081

MMsINC code: MMs02236943

• Type: Neutral
• Formula: C₂₂H₂₄N₈O₅
• SMILES: OC(=O)C(NC(=O)c1cc2CCCN(c2cc1)Cc1nc2c(nc(nc2N)N)nc1)CCC(O)=O
• InChI: InChI=1/C22H24N8O5/c23-18-17-19(29-22(24)28-18)25-9-13(26-17)10-30-7-1-2-11-8-12(3-5-15(11)30)20(33)27-14(21(34)35)4-6-16(31)32/h3,5,8-9,14H,1-2,4,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=131.991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.485 g/mol
• logS: -3.63413
• SlogP: 0.85117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0483546
• Sterimol/B1: 3.60267
• Sterimol/B2: 4.40675
• Sterimol/B3: 5.52506
• Sterimol/B4: 6.53811
• Sterimol/L: 21.1391

Surface and Volume Properties

• Accessible surface: 757.473
• Positive charged surface: 509.859
• Negative charged surface: 247.614
• Volume: 420.375
• Hydrophobic surface: 304.515
• Hydrophilic surface: 452.958

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