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ENAMINE-ZINC06610594

 MMsINC code: MMs01686445
Type: Neutral
Formula: C20H17F3N4O2
SMILES:   Fc1c(F)c(F)ccc1NC(=O)CN(C(=O)c1nc2c(nc1)cccc2)CCC
InChI:   InChI=1/C20H17F3N4O2/c1-2-9-27(11-17(28)26-15-8-7-12(21)18(22)19(15)23)20(29)16-10-24-13-5-3-4-6-14(13)25-16/h3-8,10H,2,9,11H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.376 g/mol  logS: -4.28749  SlogP: 3.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126824  Sterimol/B1: 3.34508  Sterimol/B2: 4.47379  Sterimol/B3: 5.44466
  Sterimol/B4: 7.93011  Sterimol/L: 14.317 
 
 Surface and Volume Properties
  Accessible surface: 609.219  Positive charged surface: 348.734  Negative charged surface: 260.485  Volume: 346.625
  Hydrophobic surface: 500.172  Hydrophilic surface: 109.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.