PUBCHEM-ZINC06167761

MMsINC code: MMs03576411

• Type: Neutral
• Formula: C₂₃H₂₄FN₄O₂+
• SMILES: Fc1ccccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCC[n+]1cc[nH]c1
• InChI: InChI=1/C23H23FN4O2/c1-17-7-9-18(10-8-17)22(29)27-21(15-19-5-2-3-6-20(19)24)23(30)26-11-4-13-28-14-12-25-16-28/h2-3,5-10,12,14-16H,4,11,13H2,1H3,(H2,26,27,29,30)/p+1/b21-15+

Potential Energy
Epot(MMFF94)=109.531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.469 g/mol
• logS: -5.2817
• SlogP: 2.99352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573972
• Sterimol/B1: 3.72644
• Sterimol/B2: 4.06165
• Sterimol/B3: 4.13265
• Sterimol/B4: 8.54945
• Sterimol/L: 19.5602

Surface and Volume Properties

• Accessible surface: 710.519
• Positive charged surface: 485.766
• Negative charged surface: 224.753
• Volume: 394.5
• Hydrophobic surface: 549.359
• Hydrophilic surface: 161.16

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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