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IFLAB-ZINC04939855

 MMsINC code: MMs02067432
Type: Neutral
Formula: C22H22ClN5O
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C22H22ClN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)17-3-2-4-19(15-17)24-22(29)16-5-7-18(23)8-6-16/h2-10,15H,11-14H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.905 g/mol  logS: -5.50442  SlogP: 3.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179595  Sterimol/B1: 2.53715  Sterimol/B2: 3.40073  Sterimol/B3: 4.03445
  Sterimol/B4: 8.76131  Sterimol/L: 20.7069 
 
 Surface and Volume Properties
  Accessible surface: 691.558  Positive charged surface: 412.163  Negative charged surface: 273.723  Volume: 383
  Hydrophobic surface: 601.096  Hydrophilic surface: 90.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02067433
IFLAB-ZINC04939855