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PUBCHEM-ZINC05734665

 MMsINC code: MMs03364917
Type: Neutral
Formula: C28H32N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CCCCCC)c1ccccc1
InChI:   InChI=1/C28H31N3O/c1-2-3-4-13-20-31-26-19-12-11-18-24(26)29-27(31)25(21-22-14-7-5-8-15-22)30-28(32)23-16-9-6-10-17-23/h5-12,14-19,25H,2-4,13,20-21H2,1H3,(H,30,32)/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.584 g/mol  logS: -7.32406  SlogP: 6.11137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275727  Sterimol/B1: 2.38299  Sterimol/B2: 3.38343  Sterimol/B3: 7.29419
  Sterimol/B4: 12.4092  Sterimol/L: 15.161 
 
 Surface and Volume Properties
  Accessible surface: 753.234  Positive charged surface: 484.72  Negative charged surface: 268.514  Volume: 448.125
  Hydrophobic surface: 677.784  Hydrophilic surface: 75.45
 
 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.