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ASINEX-ZINC04414012

 MMsINC code: MMs00334593
Type: Neutral
Formula: C20H21ClN4O3
SMILES:   Clc1cc(NC(=O)CN2C(=O)C(C#N)=C(C=C2C)C)ccc1N1CCOCC1
InChI:   InChI=1/C20H21ClN4O3/c1-13-9-14(2)25(20(27)16(13)11-22)12-19(26)23-15-3-4-18(17(21)10-15)24-5-7-28-8-6-24/h3-4,9-10H,5-8,12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -4.55748  SlogP: 2.70118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832891  Sterimol/B1: 2.63295  Sterimol/B2: 3.4672  Sterimol/B3: 5.41253
  Sterimol/B4: 7.16824  Sterimol/L: 18.0586 
 
 Surface and Volume Properties
  Accessible surface: 658.53  Positive charged surface: 401.803  Negative charged surface: 256.727  Volume: 365.25
  Hydrophobic surface: 497.364  Hydrophilic surface: 161.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.