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NCID-ZINC05030965

 MMsINC code: MMs02430739
Type: Neutral
Formula: C29H33ClN2O3
SMILES:   Clc1cc(\C=C\C2N(CCCN2Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c(OC)cc1
InChI:   InChI=1/C29H33ClN2O3/c1-33-26-11-5-22(6-12-26)20-31-17-4-18-32(21-23-7-13-27(34-2)14-8-23)29(31)16-9-24-19-25(30)10-15-28(24)35-3/h5-16,19,29H,4,17-18,20-21H2,1-3H3/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.098 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: 0.17042  Sterimol/B1: 2.19296  Sterimol/B2: 4.37644  Sterimol/B3: 6.55554
  Sterimol/B4: 12.0283  Sterimol/L: 19.4826 
 
 Surface and Volume Properties
  Accessible surface: 833.887  Positive charged surface: 572.137  Negative charged surface: 261.751  Volume: 488.5
  Hydrophobic surface: 798.992  Hydrophilic surface: 34.895
 
 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.