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CHEMSTAR-ZINC04122907

 MMsINC code: MMs01107534
Type: Neutral
Formula: C29H32ClN3O4
SMILES:   Clc1cc(NC(=O)COc2cc(ccc2)C)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C29H32ClN3O4/c1-3-17-36-24-10-7-22(8-11-24)29(35)33-15-13-32(14-16-33)27-12-9-23(19-26(27)30)31-28(34)20-37-25-6-4-5-21(2)18-25/h4-12,18-19H,3,13-17,20H2,1-2H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.045 g/mol  logS: -7.12999  SlogP: 5.41712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401938  Sterimol/B1: 2.43845  Sterimol/B2: 3.29254  Sterimol/B3: 6.54573
  Sterimol/B4: 10.7643  Sterimol/L: 24.1881 
 
 Surface and Volume Properties
  Accessible surface: 884.765  Positive charged surface: 554.86  Negative charged surface: 329.905  Volume: 500
  Hydrophobic surface: 758.401  Hydrophilic surface: 126.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.