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NCID-ZINC04365585

 MMsINC code: MMs02384095
Type: Neutral
Formula: C28H27N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\c1c2c(n(C)c1-c1ccccc1)cccc2)
C
InChI:   InChI=1/C28H27N2/c1-28(2)23-15-9-11-17-25(23)29(3)26(28)19-18-22-21-14-8-10-16-24(21)30(4)27(22)20-12-6-5-7-13-20/h5-19H,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.538 g/mol  logS: -7.15036  SlogP: 6.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902598  Sterimol/B1: 2.131  Sterimol/B2: 6.2886  Sterimol/B3: 6.78384
  Sterimol/B4: 6.977  Sterimol/L: 16.5448 
 
 Surface and Volume Properties
  Accessible surface: 662.293  Positive charged surface: 418.206  Negative charged surface: 239.522  Volume: 416.625
  Hydrophobic surface: 626.652  Hydrophilic surface: 35.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.