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NCID-ZINC05551214

 MMsINC code: MMs02474216
Type: Ionized
Formula: C26H30NO+
SMILES:   OC1(C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H29NO/c1-19-24(21-13-7-4-8-14-21)27(3)25(22-15-9-5-10-16-22)20(2)26(19,28)23-17-11-6-12-18-23/h4-20,24-25,28H,1-3H3/p+1/t19-,20-,24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.532 g/mol  logS: -5.52112  SlogP: 4.6598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222298  Sterimol/B1: 2.86324  Sterimol/B2: 3.66842  Sterimol/B3: 5.05242
  Sterimol/B4: 10.4503  Sterimol/L: 14.6917 
 
 Surface and Volume Properties
  Accessible surface: 629.38  Positive charged surface: 401.132  Negative charged surface: 228.248  Volume: 402.375
  Hydrophobic surface: 564.937  Hydrophilic surface: 64.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02474215
NCID-ZINC05551214