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ENAMINE-ZINC06497207

 MMsINC code: MMs01663977
Type: Neutral
Formula: C18H20FN3O
SMILES:   Fc1ccc(cc1)\C=C\1/N=C/2N(CCCC\C\2=C/N(C)C)C/1=O
InChI:   InChI=1/C18H20FN3O/c1-21(2)12-14-5-3-4-10-22-17(14)20-16(18(22)23)11-13-6-8-15(19)9-7-13/h6-9,11-12H,3-5,10H2,1-2H3/b14-12+,16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.376 g/mol  logS: -3.53664  SlogP: 3.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662211  Sterimol/B1: 2.85399  Sterimol/B2: 4.48734  Sterimol/B3: 4.71325
  Sterimol/B4: 4.98749  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 547.723  Positive charged surface: 379.007  Negative charged surface: 168.716  Volume: 305.125
  Hydrophobic surface: 508.784  Hydrophilic surface: 38.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.