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PUBCHEM-ZINC03690129

 MMsINC code: MMs03043428
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(C)c1cc(c2[nH]c(-c3ccccc3-c3ccccc3)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C26H28N2O/c1-18-16-20(29-2)17-24-23(14-8-9-15-27)26(28-25(18)24)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-7,10-13,16-17,28H,8-9,14-15,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.81273  SlogP: 5.38349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316673  Sterimol/B1: 3.35258  Sterimol/B2: 4.52859  Sterimol/B3: 7.36044
  Sterimol/B4: 8.13228  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 710.588  Positive charged surface: 517.217  Negative charged surface: 189.974  Volume: 412.625
  Hydrophobic surface: 610.196  Hydrophilic surface: 100.392
 
 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:


MMs03043427
PUBCHEM-ZINC03690129