NCID-ZINC05120808

MMsINC code: MMs02443027

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₅
• SMILES: OC(C(O)CO)C/C(=N\NC(=O)c1ccc(cc1)C)/C=N/NC(=O)c1ccc(cc1)C
• InChI: InChI=1/C22H26N4O5/c1-14-3-7-16(8-4-14)21(30)25-23-12-18(11-19(28)20(29)13-27)24-26-22(31)17-9-5-15(2)6-10-17/h3-10,12,19-20,27-29H,11,13H2,1-2H3,(H,25,30)(H,26,31)/b23-12+,24-18-/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=164.626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.473 g/mol
• logS: -4.4709
• SlogP: 0.90924
• Reactive groups: 0

Topological Properties

• Globularity: 0.0179902
• Sterimol/B1: 2.95864
• Sterimol/B2: 3.09785
• Sterimol/B3: 7.95926
• Sterimol/B4: 9.64461
• Sterimol/L: 17.7384

Surface and Volume Properties

• Accessible surface: 770.569
• Positive charged surface: 471.833
• Negative charged surface: 298.736
• Volume: 407.875
• Hydrophobic surface: 526.974
• Hydrophilic surface: 243.595

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1