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ENAMINE-ZINC04979491

 MMsINC code: MMs01571346
Type: Neutral
Formula: C23H19N3O4
SMILES:   O=C1Nc2c(N(C1)C(=O)COC(=O)c1c3CCCc3nc3c1cccc3)cccc2
InChI:   InChI=1/C23H19N3O4/c27-20-12-26(19-11-4-3-9-18(19)25-20)21(28)13-30-23(29)22-14-6-1-2-8-16(14)24-17-10-5-7-15(17)22/h1-4,6,8-9,11H,5,7,10,12-13H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -5.17011  SlogP: 2.86554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10523  Sterimol/B1: 2.43852  Sterimol/B2: 4.43102  Sterimol/B3: 5.19853
  Sterimol/B4: 9.45618  Sterimol/L: 16.9582 
 
 Surface and Volume Properties
  Accessible surface: 663.077  Positive charged surface: 388.51  Negative charged surface: 269.032  Volume: 366
  Hydrophobic surface: 508.79  Hydrophilic surface: 154.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.