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PUBCHEM-ZINC06548926

 MMsINC code: MMs03791949
Type: Neutral
Formula: C22H21ClN2O2
SMILES:   Clc1cc(ccc1)C(N1CCCCC1C(O)=O)c1cc2c(nc1)cccc2
InChI:   InChI=1/C22H21ClN2O2/c23-18-8-5-7-16(13-18)21(25-11-4-3-10-20(25)22(26)27)17-12-15-6-1-2-9-19(15)24-14-17/h1-2,5-9,12-14,20-21H,3-4,10-11H2,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.875 g/mol  logS: -5.09705  SlogP: 5.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172146  Sterimol/B1: 3.10273  Sterimol/B2: 4.82878  Sterimol/B3: 5.3677
  Sterimol/B4: 6.80926  Sterimol/L: 14.3469 
 
 Surface and Volume Properties
  Accessible surface: 596.383  Positive charged surface: 335.431  Negative charged surface: 258.077  Volume: 353.875
  Hydrophobic surface: 519.168  Hydrophilic surface: 77.215
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.