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BACHEM-ZINC04899590

 MMsINC code: MMs00485074
Type: Neutral
Formula: C19H20N4O5
SMILES:   O=C(NCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C19H20N4O5/c1-13(24)21-17(11-14-5-3-2-4-6-14)19(26)20-12-18(25)22-15-7-9-16(10-8-15)23(27)28/h2-10,17H,11-12H2,1H3,(H,20,26)(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -4.55907  SlogP: 1.39687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018656  Sterimol/B1: 2.44036  Sterimol/B2: 2.66145  Sterimol/B3: 3.42051
  Sterimol/B4: 9.02454  Sterimol/L: 19.9553 
 
 Surface and Volume Properties
  Accessible surface: 651.395  Positive charged surface: 353.622  Negative charged surface: 297.772  Volume: 347.875
  Hydrophobic surface: 451.209  Hydrophilic surface: 200.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.