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ASINEX-ZINC02208484

 MMsINC code: MMs00265348
Type: Neutral
Formula: C20H18N4O4
SMILES:   O=C1Nc2n(c3c(n2)cccc3)C(C1)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H18N4O4/c1-2-28-19(27)12-7-9-13(10-8-12)21-18(26)16-11-17(25)23-20-22-14-5-3-4-6-15(14)24(16)20/h3-10,16H,2,11H2,1H3,(H,21,26)(H,22,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -5.23855  SlogP: 2.8305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049223  Sterimol/B1: 3.45242  Sterimol/B2: 3.81819  Sterimol/B3: 5.0992
  Sterimol/B4: 5.79503  Sterimol/L: 18.9992 
 
 Surface and Volume Properties
  Accessible surface: 637.685  Positive charged surface: 377.14  Negative charged surface: 260.545  Volume: 344.375
  Hydrophobic surface: 439.503  Hydrophilic surface: 198.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.