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COMGENEX-ZINC06709806

 MMsINC code: MMs01190673
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)CC(c1ccc(cc1)C)c1c2cc([N+](=O)[O-])ccc2n(c1)Cc1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-17-7-9-19(10-8-17)21(14-25(28)29)23-16-26(15-18-5-3-2-4-6-18)24-12-11-20(27(30)31)13-22(23)24/h2-13,16,21H,14-15H2,1H3,(H,28,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.15609  SlogP: 5.77922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219941  Sterimol/B1: 2.6793  Sterimol/B2: 4.11789  Sterimol/B3: 7.70011
  Sterimol/B4: 9.17579  Sterimol/L: 16.5154 
 
 Surface and Volume Properties
  Accessible surface: 678.637  Positive charged surface: 354.833  Negative charged surface: 321.543  Volume: 394.875
  Hydrophobic surface: 503.63  Hydrophilic surface: 175.007
 
 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


MMs01190674
COMGENEX-ZINC06709806