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PUBCHEM-ZINC01001106

 MMsINC code: MMs02753659
Type: Neutral
Formula: C25H19N3O5
SMILES:   O1c2cc(ccc2OC1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc([N+](=O)[O
-])cc1
InChI:   InChI=1/C25H19N3O5/c29-25(15-5-8-17(9-6-15)28(30)31)27-12-11-19-18-3-1-2-4-20(18)26-23(19)24(27)16-7-10-21-22(13-16)33-14-32-21/h1-10,13,24,26H,11-12,14H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.443 g/mol  logS: -6.33284  SlogP: 4.68817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29229  Sterimol/B1: 4.36564  Sterimol/B2: 4.85912  Sterimol/B3: 5.34548
  Sterimol/B4: 9.5258  Sterimol/L: 15.6461 
 
 Surface and Volume Properties
  Accessible surface: 662.149  Positive charged surface: 352.953  Negative charged surface: 304.029  Volume: 392.25
  Hydrophobic surface: 478.172  Hydrophilic surface: 183.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.