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ENAMINE-ZINC03428173

 MMsINC code: MMs01435829
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H20N4O2/c1-12(2)19(20-23-16-9-5-6-10-17(16)24-20)25-21(27)14-11-18(26)22-15-8-4-3-7-13(14)15/h3-12,19H,1-2H3,(H,22,26)(H,23,24)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -5.14752  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493415  Sterimol/B1: 2.26141  Sterimol/B2: 2.99313  Sterimol/B3: 3.98566
  Sterimol/B4: 8.54024  Sterimol/L: 17.9725 
 
 Surface and Volume Properties
  Accessible surface: 612.826  Positive charged surface: 353.293  Negative charged surface: 259.533  Volume: 341.25
  Hydrophobic surface: 460.062  Hydrophilic surface: 152.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.