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ASINEX-ZINC04861326

 MMsINC code: MMs00388015
Type: Neutral
Formula: C21H20ClN5O2
SMILES:   Clc1ccccc1NC(=O)NCCNc1nc2c(cc1C#N)cc(OCC)cc2
InChI:   InChI=1/C21H20ClN5O2/c1-2-29-16-7-8-18-14(12-16)11-15(13-23)20(26-18)24-9-10-25-21(28)27-19-6-4-3-5-17(19)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,26)(H2,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.877 g/mol  logS: -5.3816  SlogP: 4.39218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734522  Sterimol/B1: 2.63326  Sterimol/B2: 3.2334  Sterimol/B3: 3.65648
  Sterimol/B4: 8.81907  Sterimol/L: 23.2778 
 
 Surface and Volume Properties
  Accessible surface: 722.661  Positive charged surface: 422.404  Negative charged surface: 294.721  Volume: 378.375
  Hydrophobic surface: 527.868  Hydrophilic surface: 194.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.