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IFLAB-ZINC04854433

 MMsINC code: MMs02066703
Type: Neutral
Formula: C21H19F2N3O2
SMILES:   Fc1cc(ccc1F)C1N(CCn2c1ccc2)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H19F2N3O2/c1-28-19-7-3-2-5-17(19)24-21(27)26-12-11-25-10-4-6-18(25)20(26)14-8-9-15(22)16(23)13-14/h2-10,13,20H,11-12H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.41 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: 0.0930664  Sterimol/B1: 3.09497  Sterimol/B2: 3.83899  Sterimol/B3: 4.12113
  Sterimol/B4: 8.80786  Sterimol/L: 14.6944 
 
 Surface and Volume Properties
  Accessible surface: 606.008  Positive charged surface: 383.604  Negative charged surface: 222.404  Volume: 346.5
  Hydrophobic surface: 566.115  Hydrophilic surface: 39.893
 
 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.