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CHEMDIV-ZINC04972165

 MMsINC code: MMs00976885
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1cc2c(N(CC(=O)NC(CC)C)C(=O)C(N=C2c2ccccc2)C)cc1
InChI:   InChI=1/C22H24ClN3O2/c1-4-14(2)24-20(27)13-26-19-11-10-17(23)12-18(19)21(25-15(3)22(26)28)16-8-6-5-7-9-16/h5-12,14-15H,4,13H2,1-3H3,(H,24,27)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -5.88766  SlogP: 3.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895009  Sterimol/B1: 2.72169  Sterimol/B2: 4.06127  Sterimol/B3: 5.18577
  Sterimol/B4: 7.99094  Sterimol/L: 17.4294 
 
 Surface and Volume Properties
  Accessible surface: 664.553  Positive charged surface: 381.628  Negative charged surface: 282.924  Volume: 380.25
  Hydrophobic surface: 540.507  Hydrophilic surface: 124.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.