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ACROSORGANICS-ZINC04262508

 MMsINC code: MMs00017588
Type: Neutral
Formula: C30H49N3+2
SMILES:   [N+](CCC[n+]1ccc(cc1)\C=C/c1ccc(N(CCCC)CCCC)cc1)(CC)(CC)CC
InChI:   InChI=1/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.743 g/mol  logS: -5.83726  SlogP: 7.0841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173918  Sterimol/B1: 2.21448  Sterimol/B2: 3.59491  Sterimol/B3: 8.9788
  Sterimol/B4: 11.0984  Sterimol/L: 18.3988 
 
 Surface and Volume Properties
  Accessible surface: 852.544  Positive charged surface: 645.56  Negative charged surface: 206.983  Volume: 517.75
  Hydrophobic surface: 692.447  Hydrophilic surface: 160.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.