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PUBCHEM-ZINC06275615

 MMsINC code: MMs03653523
Type: Neutral
Formula: C21H18Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C
InChI:   InChI=1/C21H18Cl2N4/c1-12-19(13-4-7-15(8-5-13)27(2)3)17(11-24)21(25)26-20(12)16-9-6-14(22)10-18(16)23/h4-10H,1-3H3,(H2,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.309 g/mol  logS: -6.88783  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067641  Sterimol/B1: 3.57476  Sterimol/B2: 3.69483  Sterimol/B3: 3.91694
  Sterimol/B4: 7.37186  Sterimol/L: 17.4403 
 
 Surface and Volume Properties
  Accessible surface: 636.33  Positive charged surface: 352.871  Negative charged surface: 280.552  Volume: 362.25
  Hydrophobic surface: 507.139  Hydrophilic surface: 129.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.