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PUBCHEM-ZINC04699201

 MMsINC code: MMs03159256
Type: Ionized
Formula: C26H28N+
SMILES:   [NH+](CCc1ccccc1)(C\C=C\c1ccccc1)C\C=C\c1ccccc1
InChI:   InChI=1/C26H27N/c1-4-12-24(13-5-1)18-10-21-27(23-20-26-16-8-3-9-17-26)22-11-19-25-14-6-2-7-15-25/h1-19H,20-23H2/p+1/b18-10+,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.517 g/mol  logS: -5.84085  SlogP: 4.54077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834589  Sterimol/B1: 3.06916  Sterimol/B2: 3.69659  Sterimol/B3: 4.08546
  Sterimol/B4: 11.8939  Sterimol/L: 17.4839 
 
 Surface and Volume Properties
  Accessible surface: 725.012  Positive charged surface: 430.633  Negative charged surface: 294.38  Volume: 403.125
  Hydrophobic surface: 695.66  Hydrophilic surface: 29.352
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03159255
PUBCHEM-ZINC04699201