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CHEMDIV-ZINC06768745

 MMsINC code: MMs01018146
Type: Neutral
Formula: C20H22ClN5
SMILES:   Clc1cc(ccc1)C=1Nc2n(ncc2C#N)C=1NC1CCCC(C)C1C
InChI:   InChI=1/C20H22ClN5/c1-12-5-3-8-17(13(12)2)24-20-18(14-6-4-7-16(21)9-14)25-19-15(10-22)11-23-26(19)20/h4,6-7,9,11-13,17,24-25H,3,5,8H2,1-2H3/t12-,13+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.884 g/mol  logS: -5.47256  SlogP: 4.53128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195164  Sterimol/B1: 4.02074  Sterimol/B2: 4.83807  Sterimol/B3: 6.63843
  Sterimol/B4: 6.77886  Sterimol/L: 14.8883 
 
 Surface and Volume Properties
  Accessible surface: 607.13  Positive charged surface: 359.054  Negative charged surface: 248.076  Volume: 352.75
  Hydrophobic surface: 462.513  Hydrophilic surface: 144.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.