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CHEMBRIDGE-ZINC02250171

 MMsINC code: MMs00705364
Type: Tautomer
Formula: C19H22ClN3
SMILES:   Clc1ccc(cc1)-c1c(CCC)c(nc(N)c1C#N)CCCC
InChI:   InChI=1/C19H22ClN3/c1-3-5-7-17-15(6-4-2)18(16(12-21)19(22)23-17)13-8-10-14(20)11-9-13/h8-11H,3-7H2,1-2H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.859 g/mol  logS: -6.40699  SlogP: 5.15092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153838  Sterimol/B1: 2.89191  Sterimol/B2: 4.69284  Sterimol/B3: 5.3316
  Sterimol/B4: 6.97132  Sterimol/L: 15.9075 
 
 Surface and Volume Properties
  Accessible surface: 591.903  Positive charged surface: 353.167  Negative charged surface: 237.93  Volume: 329.75
  Hydrophobic surface: 411.313  Hydrophilic surface: 180.59
 
 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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Parent related molecule:


MMs00705363
CHEMBRIDGE-ZINC02250171