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PUBCHEM-ZINC06263308

 MMsINC code: MMs03645828
Type: Neutral
Formula: C21H18ClN3
SMILES:   Clc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H18ClN3/c1-13(2)14-3-5-15(6-4-14)18-11-20(25-21(24)19(18)12-23)16-7-9-17(22)10-8-16/h3-11,13H,1-2H3,(H2,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.849 g/mol  logS: -7.57002  SlogP: 5.64628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349513  Sterimol/B1: 2.25499  Sterimol/B2: 4.32398  Sterimol/B3: 5.42552
  Sterimol/B4: 6.42259  Sterimol/L: 17.4797 
 
 Surface and Volume Properties
  Accessible surface: 620.493  Positive charged surface: 318.942  Negative charged surface: 291.685  Volume: 337.75
  Hydrophobic surface: 442.218  Hydrophilic surface: 178.275
 
 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.