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NCID-ZINC01706637

 MMsINC code: MMs02335097
Type: Neutral
Formula: C20H28NO4+
SMILES:   O(C)c1cc(ccc1OC)CC[n+]1ccc(cc1)C(OCC)OCC
InChI:   InChI=1/C20H28NO4/c1-5-24-20(25-6-2)17-10-13-21(14-11-17)12-9-16-7-8-18(22-3)19(15-16)23-4/h7-8,10-11,13-15,20H,5-6,9,12H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.447 g/mol  logS: -2.72048  SlogP: 3.66747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228956  Sterimol/B1: 2.66224  Sterimol/B2: 2.98473  Sterimol/B3: 4.01245
  Sterimol/B4: 7.73016  Sterimol/L: 20.2125 
 
 Surface and Volume Properties
  Accessible surface: 681.708  Positive charged surface: 533.751  Negative charged surface: 147.957  Volume: 360.375
  Hydrophobic surface: 573.061  Hydrophilic surface: 108.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.