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PUBCHEM-ZINC06535589

 MMsINC code: MMs03786624
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(cc1)CN1C(=O)C2C(C3N(CCC3)C2c2ccc(cc2)C(N)=N)C1=O
InChI:   InChI=1/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/t17-,18-,19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=66.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -4.589  SlogP: 2.79217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132593  Sterimol/B1: 3.34965  Sterimol/B2: 4.10053  Sterimol/B3: 4.75091
  Sterimol/B4: 8.71769  Sterimol/L: 14.9503 
 
 Surface and Volume Properties
  Accessible surface: 622.792  Positive charged surface: 392.142  Negative charged surface: 230.649  Volume: 376.125
  Hydrophobic surface: 463.428  Hydrophilic surface: 159.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03786625
PUBCHEM-ZINC06535589