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NCID-ZINC05048574

 MMsINC code: MMs02432737
Type: Neutral
Formula: C28H33ClN2O3
SMILES:   Clc1cc(CC2N(CCCN2Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C28H33ClN2O3/c1-32-25-10-5-21(6-11-25)19-30-15-4-16-31(20-22-7-12-26(33-2)13-8-22)28(30)18-23-17-24(29)9-14-27(23)34-3/h5-14,17,28H,4,15-16,18-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.595 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: 0.108931  Sterimol/B1: 2.13479  Sterimol/B2: 4.14512  Sterimol/B3: 4.74122
  Sterimol/B4: 11.4097  Sterimol/L: 19.3199 
 
 Surface and Volume Properties
  Accessible surface: 776.823  Positive charged surface: 519.497  Negative charged surface: 257.326  Volume: 472.125
  Hydrophobic surface: 753.848  Hydrophilic surface: 22.975
 
 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.