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IFLAB-ZINC05256137

 MMsINC code: MMs02085818
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cc(ccc1F)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C21H19F2N3O2/c1-28-16-7-5-15(6-8-16)24-21(27)26-12-11-25-10-2-3-19(25)20(26)14-4-9-17(22)18(23)13-14/h2-10,13,20H,11-12H2,1H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.398 g/mol  logS: -4.13733  SlogP: 4.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955717  Sterimol/B1: 3.3638  Sterimol/B2: 4.59462  Sterimol/B3: 5.49528
  Sterimol/B4: 6.15413  Sterimol/L: 16.7922 
 
 Surface and Volume Properties
  Accessible surface: 618.86  Positive charged surface: 369.846  Negative charged surface: 249.015  Volume: 346
  Hydrophobic surface: 557.772  Hydrophilic surface: 61.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.