SIAL-ZINC04566466

MMsINC code: MMs03923424

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₄
• SMILES: Oc1ccccc1\C=N\C(CCCNC(\N=C\c1ccccc1O)=N)C(O)=O
• InChI: InChI=1/C20H22N4O4/c21-20(24-13-15-7-2-4-10-18(15)26)22-11-5-8-16(19(27)28)23-12-14-6-1-3-9-17(14)25/h1-4,6-7,9-10,12-13,16,25-26H,5,8,11H2,(H2,21,22)(H,27,28)/b23-12+,24-13+/t16-/m1/s1

Potential Energy
Epot(MMFF94)=67.946 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.42 g/mol
• logS: -3.48575
• SlogP: 2.39357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549552
• Sterimol/B1: 2.51989
• Sterimol/B2: 3.11257
• Sterimol/B3: 4.70284
• Sterimol/B4: 10.146
• Sterimol/L: 18.0791

Surface and Volume Properties

• Accessible surface: 709.33
• Positive charged surface: 453.297
• Negative charged surface: 256.033
• Volume: 366.625
• Hydrophobic surface: 450.632
• Hydrophilic surface: 258.698

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1