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ENAMINE-ZINC03418853

 MMsINC code: MMs01430666
Type: Neutral
Formula: C31H23FN4O
SMILES:   Fc1ccc(Oc2n(nc(C)c2-c2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)-c2cccc
c2)cc1
InChI:   InChI=1/C31H23FN4O/c1-21-27(30-33-28(22-11-5-2-6-12-22)29(34-30)23-13-7-3-8-14-23)31(37-26-19-17-24(32)18-20-26)36(35-21)25-15-9-4-10-16-25/h2-20H,1H3,(H,33,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.55 g/mol  logS: -10.3214  SlogP: 7.83622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108448  Sterimol/B1: 2.29009  Sterimol/B2: 3.79671  Sterimol/B3: 5.59214
  Sterimol/B4: 10.1232  Sterimol/L: 18.6858 
 
 Surface and Volume Properties
  Accessible surface: 780.668  Positive charged surface: 428.303  Negative charged surface: 352.365  Volume: 470.25
  Hydrophobic surface: 760.162  Hydrophilic surface: 20.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.