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ENAMINE-ZINC05261914

 MMsINC code: MMs01603232
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(CC)c1ccc(NC(C(=O)Nc2ccc(cc2[N+](=O)[O-])C)c2ccccc2)cc1
InChI:   InChI=1/C23H23N3O4/c1-3-30-19-12-10-18(11-13-19)24-22(17-7-5-4-6-8-17)23(27)25-20-14-9-16(2)15-21(20)26(28)29/h4-15,22,24H,3H2,1-2H3,(H,25,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -6.58741  SlogP: 5.18932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102766  Sterimol/B1: 3.07779  Sterimol/B2: 4.45585  Sterimol/B3: 5.57599
  Sterimol/B4: 7.65389  Sterimol/L: 20.1788 
 
 Surface and Volume Properties
  Accessible surface: 698.584  Positive charged surface: 391.601  Negative charged surface: 306.983  Volume: 386.5
  Hydrophobic surface: 566.749  Hydrophilic surface: 131.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.