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CHEMBLOCK-ZINC04707693

 MMsINC code: MMs00571203
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1ccc(N2C(=O)C(N3CCN(CC3)CCc3ccncc3)CC2=O)cc1
InChI:   InChI=1/C21H23ClN4O2/c22-17-1-3-18(4-2-17)26-20(27)15-19(21(26)28)25-13-11-24(12-14-25)10-7-16-5-8-23-9-6-16/h1-6,8-9,19H,7,10-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -3.14919  SlogP: 2.22717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531158  Sterimol/B1: 3.29596  Sterimol/B2: 3.65537  Sterimol/B3: 4.39445
  Sterimol/B4: 6.31174  Sterimol/L: 20.9157 
 
 Surface and Volume Properties
  Accessible surface: 670.773  Positive charged surface: 431.564  Negative charged surface: 239.208  Volume: 373
  Hydrophobic surface: 586.995  Hydrophilic surface: 83.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00571204
CHEMBLOCK-ZINC04707693