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IFLAB-ZINC04854428

 MMsINC code: MMs02066701
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cc(ccc1F)C1N(CCn2c1ccc2)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C21H19F2N3O2/c1-28-16-5-2-4-15(13-16)24-21(27)26-11-10-25-9-3-6-19(25)20(26)14-7-8-17(22)18(23)12-14/h2-9,12-13,20H,10-11H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1779 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: 0.0978667  Sterimol/B1: 3.34795  Sterimol/B2: 4.434  Sterimol/B3: 4.61452
  Sterimol/B4: 7.39232  Sterimol/L: 16.647 
 
 Surface and Volume Properties
  Accessible surface: 615.468  Positive charged surface: 387.505  Negative charged surface: 227.964  Volume: 344.75
  Hydrophobic surface: 568.074  Hydrophilic surface: 47.394
 
 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.