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ENAMINE-ZINC05070937

MMsINC code: MMs01582576

Type: Neutral
Formula: C18H18N4O2
SMILES:   O(CC=C)c1ccc(cc1OC)\C=N\Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H18N4O2/c1-3-10-24-16-9-8-13(11-17(16)23-2)12-19-22-18-20-14-6-4-5-7-15(14)21-18/h3-9,11-12H,1,10H2,2H3,(H2,20,21,22)/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -4.62534  SlogP: 3.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597727  Sterimol/B1: 1.98419  Sterimol/B2: 2.56076  Sterimol/B3: 2.65909
  Sterimol/B4: 9.12948  Sterimol/L: 19.5299 
 
 Surface and Volume Properties
  Accessible surface: 630.163  Positive charged surface: 417.825  Negative charged surface: 212.339  Volume: 316.625
  Hydrophobic surface: 447.938  Hydrophilic surface: 182.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.