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NCID-ZINC05030977

 MMsINC code: MMs02430744
Type: Neutral
Formula: C29H33ClN2O3
SMILES:   Clc1cc(\C=C\C2N(CCCN2Cc2ccccc2OC)Cc2ccccc2OC)c(OC)cc1
InChI:   InChI=1/C29H33ClN2O3/c1-33-26-11-6-4-9-23(26)20-31-17-8-18-32(21-24-10-5-7-12-27(24)34-2)29(31)16-13-22-19-25(30)14-15-28(22)35-3/h4-7,9-16,19,29H,8,17-18,20-21H2,1-3H3/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.047 g/mol  logS: -6.31261  SlogP: 6.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279185  Sterimol/B1: 3.774  Sterimol/B2: 6.55252  Sterimol/B3: 7.26385
  Sterimol/B4: 8.42369  Sterimol/L: 14.2967 
 
 Surface and Volume Properties
  Accessible surface: 805.502  Positive charged surface: 553.426  Negative charged surface: 252.076  Volume: 486.5
  Hydrophobic surface: 790.736  Hydrophilic surface: 14.766
 
 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.