NCID-ZINC01618702

MMsINC code: MMs02267391

• Type: Neutral
• Formula: C₂₂H₂₅N₇O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(cc1)C(Cc1nc2c(nc(nc2N)N)nc1)CC)CCC(O)=O
• InChI: InChI=1/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11-,15-/m0/s1

Potential Energy
Epot(MMFF94)=74.9354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.486 g/mol
• logS: -4.44802
• SlogP: 1.36827
• Reactive groups: 0

Topological Properties

• Globularity: 0.128534
• Sterimol/B1: 2.53506
• Sterimol/B2: 3.86269
• Sterimol/B3: 5.37446
• Sterimol/B4: 11.8868
• Sterimol/L: 15.4123

Surface and Volume Properties

• Accessible surface: 724.195
• Positive charged surface: 479.711
• Negative charged surface: 244.484
• Volume: 419.125
• Hydrophobic surface: 290.826
• Hydrophilic surface: 433.369

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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