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IFLAB-ZINC05256241

 MMsINC code: MMs02085915
Type: Neutral
Formula: C22H21F2N3O2
SMILES:   Fc1cccc(F)c1NC(=O)N1CCn2c(ccc2)C1c1ccc(OCC)cc1
InChI:   InChI=1/C22H21F2N3O2/c1-2-29-16-10-8-15(9-11-16)21-19-7-4-12-26(19)13-14-27(21)22(28)25-20-17(23)5-3-6-18(20)24/h3-12,21H,2,13-14H2,1H3,(H,25,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.425 g/mol  logS: -4.46454  SlogP: 5.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118853  Sterimol/B1: 3.53101  Sterimol/B2: 3.68118  Sterimol/B3: 4.79435
  Sterimol/B4: 10.0282  Sterimol/L: 16.7066 
 
 Surface and Volume Properties
  Accessible surface: 646.812  Positive charged surface: 389.809  Negative charged surface: 257.003  Volume: 365.75
  Hydrophobic surface: 562.409  Hydrophilic surface: 84.403
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.