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IBS-ZINC01251686

 MMsINC code: MMs01764275
Type: Neutral
Formula: C23H28NO3+
SMILES:   O1CCOc2c1cc(cc2)C(=O)CCC[N+]1(CC(CC1)c1ccccc1)C
InChI:   InChI=1/C23H28NO3/c1-24(13-11-20(17-24)18-6-3-2-4-7-18)12-5-8-21(25)19-9-10-22-23(16-19)27-15-14-26-22/h2-4,6-7,9-10,16,20H,5,8,11-15,17H2,1H3/q+1/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.481 g/mol  logS: -3.84513  SlogP: 4.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311094  Sterimol/B1: 2.11665  Sterimol/B2: 2.55236  Sterimol/B3: 4.78917
  Sterimol/B4: 7.41169  Sterimol/L: 21.6724 
 
 Surface and Volume Properties
  Accessible surface: 660.411  Positive charged surface: 477.422  Negative charged surface: 182.989  Volume: 372.125
  Hydrophobic surface: 582.357  Hydrophilic surface: 78.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.