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PUBCHEM-ZINC06066400

 MMsINC code: MMs03519408
Type: Neutral
Formula: C23H28N3O+
SMILES:   O=C1N(CC(C1)c1[n+](c2c([nH]1)cccc2)CCC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C23H27N3O/c1-16(2)11-12-25-21-10-5-4-9-20(21)24-23(25)18-14-22(27)26(15-18)19-8-6-7-17(3)13-19/h4-10,13,16,18H,11-12,14-15H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -5.37015  SlogP: 4.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706015  Sterimol/B1: 2.52905  Sterimol/B2: 5.04899  Sterimol/B3: 5.06705
  Sterimol/B4: 7.8733  Sterimol/L: 16.913 
 
 Surface and Volume Properties
  Accessible surface: 662.089  Positive charged surface: 424.211  Negative charged surface: 237.878  Volume: 376.375
  Hydrophobic surface: 545.816  Hydrophilic surface: 116.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.