NCID-ZINC01584961

MMsINC code: MMs02241480

• Type: Neutral
• Formula: C₂₂H₂₅N₇O₄
• SMILES: O1C(CCC(=O)NCCc2c3c([nH]c2)cccc3)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C22H25N7O4/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)15(33-22)5-6-16(30)24-8-7-12-9-25-14-4-2-1-3-13(12)14/h1-4,9-11,15,18-19,22,25,31-32H,5-8H2,(H,24,30)(H2,23,26,27)/t15-,18+,19+,22+/m1/s1

Potential Energy
Epot(MMFF94)=113.659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.487 g/mol
• logS: -3.54075
• SlogP: 0.74357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454261
• Sterimol/B1: 2.44039
• Sterimol/B2: 4.73299
• Sterimol/B3: 6.07317
• Sterimol/B4: 6.20036
• Sterimol/L: 22.2856

Surface and Volume Properties

• Accessible surface: 749.736
• Positive charged surface: 528.388
• Negative charged surface: 216.617
• Volume: 409.375
• Hydrophobic surface: 408.079
• Hydrophilic surface: 341.657

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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