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CHEMDIV-ZINC04670264

 MMsINC code: MMs00941017
Type: Neutral
Formula: C27H31FN2O
SMILES:   Fc1ccc(cc1)CN1CCCN(Cc2ccc(cc2)C)C1c1ccc(OCC)cc1
InChI:   InChI=1/C27H31FN2O/c1-3-31-26-15-11-24(12-16-26)27-29(19-22-7-5-21(2)6-8-22)17-4-18-30(27)20-23-9-13-25(28)14-10-23/h5-16,27H,3-4,17-20H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.556 g/mol  logS: -6.06785  SlogP: 6.56782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157489  Sterimol/B1: 2.19693  Sterimol/B2: 4.35634  Sterimol/B3: 4.39927
  Sterimol/B4: 13.3436  Sterimol/L: 16.5958 
 
 Surface and Volume Properties
  Accessible surface: 721.298  Positive charged surface: 474.273  Negative charged surface: 247.025  Volume: 431.75
  Hydrophobic surface: 681.758  Hydrophilic surface: 39.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.