ENAMINE-ZINC00263207

MMsINC code: MMs01227836

• Type: Neutral
• Formula: C₁₈H₁₈N₄O₃
• SMILES: Oc1ccc2c(cccc2)c1\C=N\NC(=O)CCc1c([nH]nc1O)C
• InChI: InChI=1/C18H18N4O3/c1-11-13(18(25)22-20-11)7-9-17(24)21-19-10-15-14-5-3-2-4-12(14)6-8-16(15)23/h2-6,8,10,23H,7,9H2,1H3,(H,21,24)(H2,20,22,25)/b19-10+

Potential Energy
Epot(MMFF94)=93.3757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.367 g/mol
• logS: -3.69621
• SlogP: 2.36539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480666
• Sterimol/B1: 2.13846
• Sterimol/B2: 4.85719
• Sterimol/B3: 5.13198
• Sterimol/B4: 6.72012
• Sterimol/L: 18.5638

Surface and Volume Properties

• Accessible surface: 600.855
• Positive charged surface: 367.58
• Negative charged surface: 222.46
• Volume: 318.375
• Hydrophobic surface: 365.625
• Hydrophilic surface: 235.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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