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NCID-ZINC05048580

 MMsINC code: MMs02432742
Type: Neutral
Formula: C28H33ClN2O3
SMILES:   Clc1cc(CC2N(CCCN2Cc2ccccc2OC)Cc2ccccc2OC)c(OC)cc1
InChI:   InChI=1/C28H33ClN2O3/c1-32-25-11-6-4-9-21(25)19-30-15-8-16-31(20-22-10-5-7-12-26(22)33-2)28(30)18-23-17-24(29)13-14-27(23)34-3/h4-7,9-14,17,28H,8,15-16,18-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.036 g/mol  logS: -5.86826  SlogP: 6.17527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255557  Sterimol/B1: 2.34021  Sterimol/B2: 3.41526  Sterimol/B3: 8.24277
  Sterimol/B4: 8.5426  Sterimol/L: 16.1188 
 
 Surface and Volume Properties
  Accessible surface: 751.565  Positive charged surface: 514.511  Negative charged surface: 237.053  Volume: 472.375
  Hydrophobic surface: 746.106  Hydrophilic surface: 5.4590000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.