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IBS-ZINC06720038

 MMsINC code: MMs01967234
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCc1ccncc1
InChI:   InChI=1/C23H20ClN3O2/c1-16-2-6-19(7-3-16)22(28)27-21(14-17-4-8-20(24)9-5-17)23(29)26-15-18-10-12-25-13-11-18/h2-14H,15H2,1H3,(H,26,29)(H,27,28)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -5.76082  SlogP: 4.39712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627068  Sterimol/B1: 3.48365  Sterimol/B2: 4.04105  Sterimol/B3: 5.68926
  Sterimol/B4: 6.24892  Sterimol/L: 18.1511 
 
 Surface and Volume Properties
  Accessible surface: 677.899  Positive charged surface: 383.915  Negative charged surface: 293.984  Volume: 381.125
  Hydrophobic surface: 598.685  Hydrophilic surface: 79.214
 
 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.