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PUBCHEM-ZINC05981831

 MMsINC code: MMs03476407
Type: Neutral
Formula: C23H32N4O2+2
SMILES:   O(C)c1ccc(OC)cc1CNc1[n+](c2c([nH]1)cccc2)CC[NH+]1CCCCC1
InChI:   InChI=1/C23H30N4O2/c1-28-19-10-11-22(29-2)18(16-19)17-24-23-25-20-8-4-5-9-21(20)27(23)15-14-26-12-6-3-7-13-26/h4-5,8-11,16H,3,6-7,12-15,17H2,1-2H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.56871  SlogP: 2.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193976  Sterimol/B1: 2.48345  Sterimol/B2: 5.10229  Sterimol/B3: 7.9239
  Sterimol/B4: 9.60152  Sterimol/L: 15.1171 
 
 Surface and Volume Properties
  Accessible surface: 732.243  Positive charged surface: 585.3  Negative charged surface: 146.943  Volume: 411.875
  Hydrophobic surface: 648.874  Hydrophilic surface: 83.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.