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CHEMBRIDGE-ZINC04986849

 MMsINC code: MMs00820162
Type: Tautomer
Formula: C23H38N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)CCC(CCC=C(C)C)C
InChI:   InChI=1/C23H36N2/c1-21(2)9-7-10-22(3)14-16-25-19-17-24(18-20-25)15-8-13-23-11-5-4-6-12-23/h4-6,8-9,11-13,22H,7,10,14-20H2,1-3H3/p+2/b13-8+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.571 g/mol  logS: -5.17338  SlogP: 2.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507241  Sterimol/B1: 2.12998  Sterimol/B2: 4.39575  Sterimol/B3: 5.85886
  Sterimol/B4: 6.67153  Sterimol/L: 21.503 
 
 Surface and Volume Properties
  Accessible surface: 735.731  Positive charged surface: 552.49  Negative charged surface: 183.242  Volume: 405.375
  Hydrophobic surface: 652.675  Hydrophilic surface: 83.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00820161
CHEMBRIDGE-ZINC04986849