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PUBCHEM-ZINC06923381

 MMsINC code: MMs03903713
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)NCc1ncccc1)c1ccccc1
InChI:   InChI=1/C22H20ClN3O2/c23-19-12-5-4-11-18(19)22(28)26-20(16-8-2-1-3-9-16)14-21(27)25-15-17-10-6-7-13-24-17/h1-13,20H,14-15H2,(H,25,27)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -4.75037  SlogP: 4.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966595  Sterimol/B1: 2.38878  Sterimol/B2: 3.29046  Sterimol/B3: 5.52898
  Sterimol/B4: 11.1976  Sterimol/L: 16.7861 
 
 Surface and Volume Properties
  Accessible surface: 689.642  Positive charged surface: 387.024  Negative charged surface: 302.619  Volume: 370.375
  Hydrophobic surface: 614.711  Hydrophilic surface: 74.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.