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AURORAFEINCHEMIE-ZINC02217152

 MMsINC code: MMs00452096
Type: Neutral
Formula: C22H23ClN2O
SMILES:   Clc1ccc(cc1)\C=C\C12NC(=O)CN1c1c(cc(cc1)CC)C2(C)C
InChI:   InChI=1/C22H23ClN2O/c1-4-15-7-10-19-18(13-15)21(2,3)22(24-20(26)14-25(19)22)12-11-16-5-8-17(23)9-6-16/h5-13H,4,14H2,1-3H3,(H,24,26)/b12-11+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.892 g/mol  logS: -6.27422  SlogP: 4.53947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123576  Sterimol/B1: 3.78308  Sterimol/B2: 3.9347  Sterimol/B3: 5.07787
  Sterimol/B4: 7.76475  Sterimol/L: 17.5336 
 
 Surface and Volume Properties
  Accessible surface: 618.119  Positive charged surface: 329.291  Negative charged surface: 288.828  Volume: 356.125
  Hydrophobic surface: 490.819  Hydrophilic surface: 127.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.