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ASINEX-ZINC00805434

 MMsINC code: MMs00172364
Type: Neutral
Formula: C28H23N3O5
SMILES:   o1c(ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCc1ccccc1)-c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C28H23N3O5/c1-19-7-9-22(10-8-19)27(32)30-25(28(33)29-18-20-5-3-2-4-6-20)17-24-15-16-26(36-24)21-11-13-23(14-12-21)31(34)35/h2-17H,18H2,1H3,(H,29,33)(H,30,32)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.508 g/mol  logS: -9.22165  SlogP: 5.51692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047716  Sterimol/B1: 3.46896  Sterimol/B2: 4.13034  Sterimol/B3: 6.3349
  Sterimol/B4: 7.09589  Sterimol/L: 21.4582 
 
 Surface and Volume Properties
  Accessible surface: 765.652  Positive charged surface: 375.79  Negative charged surface: 389.862  Volume: 449.375
  Hydrophobic surface: 618.318  Hydrophilic surface: 147.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.