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ASINEX-ZINC04502258

 MMsINC code: MMs00344063
Type: Neutral
Formula: C19H22N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)C(CC)C
InChI:   InChI=1/C19H22N4O3/c1-4-12(3)23-19-14(10-13-9-11(2)5-6-15(13)20-19)18(22-23)21-16(24)7-8-17(25)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,26)(H,21,22,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -4.99035  SlogP: 3.76272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375466  Sterimol/B1: 1.969  Sterimol/B2: 2.42687  Sterimol/B3: 4.8157
  Sterimol/B4: 10.9171  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 651.094  Positive charged surface: 417.871  Negative charged surface: 220.461  Volume: 340.375
  Hydrophobic surface: 441.919  Hydrophilic surface: 209.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00344064
ASINEX-ZINC04502258