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CHEMBRIDGE-ZINC01171821

 MMsINC code: MMs00679367
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(OCC)c(C)c1O)c1ccc(cc1)CCC
InChI:   InChI=1/C22H26N2O3/c1-5-7-16-8-10-17(11-9-16)27-22-15(4)23-24-20(22)18-12-13-19(26-6-2)14(3)21(18)25/h8-13,25H,5-7H2,1-4H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -5.99267  SlogP: 5.54261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696032  Sterimol/B1: 2.32753  Sterimol/B2: 2.93982  Sterimol/B3: 4.82911
  Sterimol/B4: 9.47696  Sterimol/L: 18.339 
 
 Surface and Volume Properties
  Accessible surface: 663.199  Positive charged surface: 463.622  Negative charged surface: 199.577  Volume: 370.75
  Hydrophobic surface: 545.517  Hydrophilic surface: 117.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.