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ENAMINE-ZINC06608274

 MMsINC code: MMs01685659
Type: Neutral
Formula: C19H19N3O5
SMILES:   O(C)c1c(OC)cc(NC(=O)CN2c3c(N=CC2=O)cccc3)cc1OC
InChI:   InChI=1/C19H19N3O5/c1-25-15-8-12(9-16(26-2)19(15)27-3)21-17(23)11-22-14-7-5-4-6-13(14)20-10-18(22)24/h4-10H,11H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -3.93423  SlogP: 2.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880379  Sterimol/B1: 2.45198  Sterimol/B2: 3.3145  Sterimol/B3: 5.01017
  Sterimol/B4: 8.79296  Sterimol/L: 16.5738 
 
 Surface and Volume Properties
  Accessible surface: 622.431  Positive charged surface: 467.746  Negative charged surface: 154.685  Volume: 337.625
  Hydrophobic surface: 487.461  Hydrophilic surface: 134.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.