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ENAMINE-ZINC06652016

 MMsINC code: MMs01692614
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)Nc1c2ncccc2ccc1
InChI:   InChI=1/C21H19F2N3O2/c1-12(2)18(26-20(27)17-14(22)8-4-9-15(17)23)21(28)25-16-10-3-6-13-7-5-11-24-19(13)16/h3-12,18H,1-2H3,(H,25,28)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.398 g/mol  logS: -5.43669  SlogP: 3.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117831  Sterimol/B1: 3.08113  Sterimol/B2: 3.42156  Sterimol/B3: 6.2872
  Sterimol/B4: 7.73027  Sterimol/L: 17.4448 
 
 Surface and Volume Properties
  Accessible surface: 629.635  Positive charged surface: 353.193  Negative charged surface: 270.488  Volume: 349.5
  Hydrophobic surface: 519.363  Hydrophilic surface: 110.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.