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ASINEX-ZINC01366859

 MMsINC code: MMs00249225
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(CC)c1cc2C=C(CN(C(=O)c3nccnc3)CCO)C(=O)Nc2cc1
InChI:   InChI=1/C19H20N4O4/c1-2-27-15-3-4-16-13(10-15)9-14(18(25)22-16)12-23(7-8-24)19(26)17-11-20-5-6-21-17/h3-6,9-11,24H,2,7-8,12H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=126.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -1.87095  SlogP: 1.3455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059313  Sterimol/B1: 3.61154  Sterimol/B2: 3.72229  Sterimol/B3: 3.72785
  Sterimol/B4: 6.74378  Sterimol/L: 17.5897 
 
 Surface and Volume Properties
  Accessible surface: 618.724  Positive charged surface: 465.31  Negative charged surface: 153.414  Volume: 339.625
  Hydrophobic surface: 445.609  Hydrophilic surface: 173.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.