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PUBCHEM-ZINC03689382

 MMsINC code: MMs03043061
Type: Ionized
Formula: C27H34N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C27H33N3O/c1-3-5-10-19-11-8-13-20-21(12-6-7-17-28)26(30-25(19)20)23-15-16-24(31-4-2)27-22(23)14-9-18-29-27/h8-9,11,13-16,18,30H,3-7,10,12,17,28H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.589 g/mol  logS: -6.84776  SlogP: 5.68894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232238  Sterimol/B1: 2.06662  Sterimol/B2: 4.3075  Sterimol/B3: 8.66538
  Sterimol/B4: 10.8163  Sterimol/L: 15.9678 
 
 Surface and Volume Properties
  Accessible surface: 801.594  Positive charged surface: 606.39  Negative charged surface: 188.435  Volume: 446.875
  Hydrophobic surface: 642.829  Hydrophilic surface: 158.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03043060
PUBCHEM-ZINC03689382