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CHEMSTAR-ZINC01268573

 MMsINC code: MMs01078224
Type: Neutral
Formula: C26H26ClN3O2
SMILES:   Clc1cc(NC(=O)c2ccc(cc2C)C)ccc1N1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C26H26ClN3O2/c1-18-8-10-22(19(2)16-18)25(31)28-21-9-11-24(23(27)17-21)29-12-14-30(15-13-29)26(32)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.966 g/mol  logS: -6.94773  SlogP: 5.17154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586589  Sterimol/B1: 3.23418  Sterimol/B2: 4.46351  Sterimol/B3: 4.98756
  Sterimol/B4: 6.64719  Sterimol/L: 21.8337 
 
 Surface and Volume Properties
  Accessible surface: 750.083  Positive charged surface: 439.181  Negative charged surface: 310.903  Volume: 429.5
  Hydrophobic surface: 678.092  Hydrophilic surface: 71.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.