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PUBCHEM-ZINC05734643

 MMsINC code: MMs03364907
Type: Neutral
Formula: C24H32N3O+
SMILES:   O=C(NC(CCC)c1[n+](c2c([nH]1)cccc2)CCCCCC)c1ccccc1
InChI:   InChI=1/C24H31N3O/c1-3-5-6-12-18-27-22-17-11-10-16-20(22)25-23(27)21(13-4-2)26-24(28)19-14-8-7-9-15-19/h7-11,14-17,21H,3-6,12-13,18H2,1-2H3,(H,26,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.54 g/mol  logS: -6.53889  SlogP: 5.6688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281655  Sterimol/B1: 2.20274  Sterimol/B2: 3.43919  Sterimol/B3: 7.58542
  Sterimol/B4: 12.0333  Sterimol/L: 15.8748 
 
 Surface and Volume Properties
  Accessible surface: 725.758  Positive charged surface: 483.847  Negative charged surface: 241.912  Volume: 404.875
  Hydrophobic surface: 621.526  Hydrophilic surface: 104.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.