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IFLAB-ZINC05256239

 MMsINC code: MMs02085914
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.649 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: 0.18062  Sterimol/B1: 2.87479  Sterimol/B2: 4.19079  Sterimol/B3: 5.35758
  Sterimol/B4: 9.67724  Sterimol/L: 14.3253 
 
 Surface and Volume Properties
  Accessible surface: 648.083  Positive charged surface: 409.307  Negative charged surface: 238.776  Volume: 364.625
  Hydrophobic surface: 580.984  Hydrophilic surface: 67.099
 
 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.