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CHEMDIV-ZINC05021897

 MMsINC code: MMs00979342
Type: Tautomer
Formula: C26H29FN2
SMILES:   Fc1ccc(cc1)CN1CCCN(Cc2cc(ccc2)C)C1c1ccccc1C
InChI:   InChI=1/C26H29FN2/c1-20-7-5-9-23(17-20)19-29-16-6-15-28(18-22-11-13-24(27)14-12-22)26(29)25-10-4-3-8-21(25)2/h3-5,7-14,17,26H,6,15-16,18-19H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.53 g/mol  logS: -6.16418  SlogP: 6.47754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157301  Sterimol/B1: 2.95264  Sterimol/B2: 4.4209  Sterimol/B3: 4.84188
  Sterimol/B4: 8.79794  Sterimol/L: 16.9652 
 
 Surface and Volume Properties
  Accessible surface: 655.332  Positive charged surface: 394.204  Negative charged surface: 261.128  Volume: 400.375
  Hydrophobic surface: 649.056  Hydrophilic surface: 6.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00979341
CHEMDIV-ZINC05021897