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CHEMDIV-ZINC05036926

 MMsINC code: MMs00982306
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc2c(n(nc2-c2ccccc2)C(CC)C(=O)NCc2occc2)cc1
InChI:   InChI=1/C22H20ClN3O2/c1-2-19(22(27)24-14-17-9-6-12-28-17)26-20-11-10-16(23)13-18(20)21(25-26)15-7-4-3-5-8-15/h3-13,19H,2,14H2,1H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -6.9121  SlogP: 5.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122566  Sterimol/B1: 2.56149  Sterimol/B2: 5.04248  Sterimol/B3: 7.20508
  Sterimol/B4: 7.42789  Sterimol/L: 18.4016 
 
 Surface and Volume Properties
  Accessible surface: 679.914  Positive charged surface: 341.557  Negative charged surface: 333.67  Volume: 372.25
  Hydrophobic surface: 598.516  Hydrophilic surface: 81.398
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.