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PUBCHEM-ZINC05834406

 MMsINC code: MMs03407188
Type: Neutral
Formula: C22H30N3O3+
SMILES:   O(CC(O)C[n+]1c2c(n(CCCCC)c1N)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H29N3O3/c1-3-4-7-14-24-20-8-5-6-9-21(20)25(22(24)23)15-17(26)16-28-19-12-10-18(27-2)11-13-19/h5-6,8-13,17,23,26H,3-4,7,14-16H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.14281  SlogP: 3.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376255  Sterimol/B1: 2.34837  Sterimol/B2: 3.03712  Sterimol/B3: 4.62592
  Sterimol/B4: 9.32971  Sterimol/L: 22.3682 
 
 Surface and Volume Properties
  Accessible surface: 713.197  Positive charged surface: 515.045  Negative charged surface: 198.151  Volume: 393.375
  Hydrophobic surface: 572.858  Hydrophilic surface: 140.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.