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ENAMINE-ZINC03211013

 MMsINC code: MMs01307571
Type: Neutral
Formula: C22H17F2N3
SMILES:   Fc1cc(ccc1F)-c1nnc(N(Cc2ccccc2)C)c2c1cccc2
InChI:   InChI=1/C22H17F2N3/c1-27(14-15-7-3-2-4-8-15)22-18-10-6-5-9-17(18)21(25-26-22)16-11-12-19(23)20(24)13-16/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.395 g/mol  logS: -6.98915  SlogP: 5.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057284  Sterimol/B1: 2.25197  Sterimol/B2: 3.7855  Sterimol/B3: 5.19073
  Sterimol/B4: 6.41534  Sterimol/L: 18.503 
 
 Surface and Volume Properties
  Accessible surface: 602.144  Positive charged surface: 311.923  Negative charged surface: 278.14  Volume: 336.75
  Hydrophobic surface: 565.3  Hydrophilic surface: 36.844
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.