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KEYORGANICS-ZINC03105989

 MMsINC code: MMs02112499
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1ccc(cc1)-c1nc(-c2ccc(OC)cc2)c(C#N)c(n1)N1CCN(CC1)C
InChI:   InChI=1/C23H22ClN5O/c1-28-11-13-29(14-12-28)23-20(15-25)21(16-5-9-19(30-2)10-6-16)26-22(27-23)17-3-7-18(24)8-4-17/h3-10H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -6.78958  SlogP: 4.09608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518891  Sterimol/B1: 2.48841  Sterimol/B2: 3.58233  Sterimol/B3: 3.59267
  Sterimol/B4: 12.8032  Sterimol/L: 17.6824 
 
 Surface and Volume Properties
  Accessible surface: 696.183  Positive charged surface: 444.059  Negative charged surface: 244.024  Volume: 396.375
  Hydrophobic surface: 603.287  Hydrophilic surface: 92.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02112500
KEYORGANICS-ZINC03105989