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CHEMBLOCK-ZINC04575687

 MMsINC code: MMs00557962
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccc(cc1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cccnc1
InChI:   InChI=1/C23H20ClN3O2/c24-20-10-8-17(9-11-20)12-14-26-23(29)21(15-18-5-4-13-25-16-18)27-22(28)19-6-2-1-3-7-19/h1-11,13,15-16H,12,14H2,(H,26,29)(H,27,28)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -5.34837  SlogP: 3.86477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445957  Sterimol/B1: 2.7323  Sterimol/B2: 3.22291  Sterimol/B3: 4.0027
  Sterimol/B4: 9.94196  Sterimol/L: 19.5178 
 
 Surface and Volume Properties
  Accessible surface: 694.782  Positive charged surface: 378.238  Negative charged surface: 316.543  Volume: 383.625
  Hydrophobic surface: 611.352  Hydrophilic surface: 83.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.