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PUBCHEM-ZINC05967734

 MMsINC code: MMs03467434
Type: Neutral
Formula: C23H28N3O+
SMILES:   O=C1N(CC(C1)c1[n+](c2c([nH]1)cccc2)CC(CC)C)c1cc(ccc1)C
InChI:   InChI=1/C23H27N3O/c1-4-16(2)14-26-21-11-6-5-10-20(21)24-23(26)18-13-22(27)25(15-18)19-9-7-8-17(3)12-19/h5-12,16,18H,4,13-15H2,1-3H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -5.0567  SlogP: 4.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996001  Sterimol/B1: 2.4188  Sterimol/B2: 4.04692  Sterimol/B3: 4.95094
  Sterimol/B4: 10.3087  Sterimol/L: 17.2959 
 
 Surface and Volume Properties
  Accessible surface: 643.32  Positive charged surface: 412.084  Negative charged surface: 231.236  Volume: 376.875
  Hydrophobic surface: 538.978  Hydrophilic surface: 104.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.