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PUBCHEM-ZINC06045809

 MMsINC code: MMs03512348
Type: Neutral
Formula: C21H19ClN2O2
SMILES:   Clc1ccc(cc1)C(N1CCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C21H19ClN2O2/c22-17-9-7-14(8-10-17)20(24-11-3-6-19(24)21(25)26)16-12-15-4-1-2-5-18(15)23-13-16/h1-2,4-5,7-10,12-13,19-20H,3,6,11H2,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.848 g/mol  logS: -4.89528  SlogP: 4.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158656  Sterimol/B1: 3.00917  Sterimol/B2: 4.95563  Sterimol/B3: 6.20183
  Sterimol/B4: 6.9101  Sterimol/L: 14.9105 
 
 Surface and Volume Properties
  Accessible surface: 588.632  Positive charged surface: 327.374  Negative charged surface: 255.292  Volume: 340
  Hydrophobic surface: 504.238  Hydrophilic surface: 84.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.