CHEMDIV-ZINC06806511

MMsINC code: MMs01033866

• Type: Neutral
• Formula: C₂₃H₂₄N₄O₄
• SMILES: O(C)c1cc(N/C(/O)=C/C(=O)Nc2cc3c(N=C4N(CCCCC4)C3=O)cc2)ccc1
• InChI: InChI=1/C23H24N4O4/c1-31-17-7-5-6-15(12-17)24-21(28)14-22(29)25-16-9-10-19-18(13-16)23(30)27-11-4-2-3-8-20(27)26-19/h5-7,9-10,12-14,24,28H,2-4,8,11H2,1H3,(H,25,29)/b21-14-

Potential Energy
Epot(MMFF94)=88.7667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.469 g/mol
• logS: -4.80066
• SlogP: 4.205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175794
• Sterimol/B1: 2.74743
• Sterimol/B2: 3.42009
• Sterimol/B3: 3.77442
• Sterimol/B4: 7.05652
• Sterimol/L: 22.9314

Surface and Volume Properties

• Accessible surface: 700.56
• Positive charged surface: 482.56
• Negative charged surface: 218
• Volume: 392.5
• Hydrophobic surface: 562.331
• Hydrophilic surface: 138.229

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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