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CHEMDIV-ZINC04588772

 MMsINC code: MMs00938579
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)Nc2ccccc2C(C)(C)C)ccc1C
InChI:   InChI=1/C22H25ClN2O2/c1-14-9-10-16(12-18(14)23)25-13-15(11-20(25)26)21(27)24-19-8-6-5-7-17(19)22(2,3)4/h5-10,12,15H,11,13H2,1-4H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.86554  SlogP: 4.93752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879253  Sterimol/B1: 4.0676  Sterimol/B2: 4.84879  Sterimol/B3: 5.08295
  Sterimol/B4: 5.66367  Sterimol/L: 17.5558 
 
 Surface and Volume Properties
  Accessible surface: 635.491  Positive charged surface: 357.707  Negative charged surface: 277.784  Volume: 369.5
  Hydrophobic surface: 540.598  Hydrophilic surface: 94.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.