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CHEMSTAR-ZINC04122811

 MMsINC code: MMs01107438
Type: Neutral
Formula: C26H26ClN3O3
SMILES:   Clc1ccccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1
InChI:   InChI=1/C26H26ClN3O3/c1-19-6-2-3-7-22(19)26(32)30-16-14-29(15-17-30)21-12-10-20(11-13-21)28-25(31)18-33-24-9-5-4-8-23(24)27/h2-13H,14-18H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.965 g/mol  logS: -6.55063  SlogP: 4.62832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399353  Sterimol/B1: 2.20557  Sterimol/B2: 5.1641  Sterimol/B3: 5.44164
  Sterimol/B4: 6.3407  Sterimol/L: 22.5849 
 
 Surface and Volume Properties
  Accessible surface: 764.792  Positive charged surface: 450.343  Negative charged surface: 314.449  Volume: 437.125
  Hydrophobic surface: 678.576  Hydrophilic surface: 86.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.