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CHEMSTAR-ZINC04122901

 MMsINC code: MMs01107528
Type: Neutral
Formula: C29H32ClN3O4
SMILES:   Clc1cc(NC(=O)c2ccc(OCC)cc2)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C29H32ClN3O4/c1-3-19-37-25-12-7-22(8-13-25)29(35)33-17-15-32(16-18-33)27-14-9-23(20-26(27)30)31-28(34)21-5-10-24(11-6-21)36-4-2/h5-14,20H,3-4,15-19H2,1-2H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.045 g/mol  logS: -6.95684  SlogP: 5.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321088  Sterimol/B1: 2.2978  Sterimol/B2: 3.75661  Sterimol/B3: 5.93628
  Sterimol/B4: 9.83619  Sterimol/L: 26.4731 
 
 Surface and Volume Properties
  Accessible surface: 887.417  Positive charged surface: 560.686  Negative charged surface: 326.731  Volume: 499.5
  Hydrophobic surface: 745.543  Hydrophilic surface: 141.874
 
 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.