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PUBCHEM-ZINC03689817

 MMsINC code: MMs03043270
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C26H28N2O/c1-2-29-25-14-7-6-13-22(25)26-21(12-8-9-17-27)23-18-20(15-16-24(23)28-26)19-10-4-3-5-11-19/h3-7,10-11,13-16,18,28H,2,8-9,12,17,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.97947  SlogP: 5.46517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203764  Sterimol/B1: 2.34469  Sterimol/B2: 2.56172  Sterimol/B3: 8.47433
  Sterimol/B4: 10.3934  Sterimol/L: 17.743 
 
 Surface and Volume Properties
  Accessible surface: 738.427  Positive charged surface: 513.569  Negative charged surface: 215.82  Volume: 412.75
  Hydrophobic surface: 613.638  Hydrophilic surface: 124.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs03043269
PUBCHEM-ZINC03689817