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CHEMBRIDGE-ZINC02891815

 MMsINC code: MMs00736891
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NC
InChI:   InChI=1/C21H23N3O5/c1-3-4-12-29-18-10-8-16(9-11-18)20(25)23-19(21(26)22-2)14-15-6-5-7-17(13-15)24(27)28/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,26)(H,23,25)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.92766  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255597  Sterimol/B1: 3.65205  Sterimol/B2: 3.79028  Sterimol/B3: 4.18453
  Sterimol/B4: 5.96471  Sterimol/L: 21.8463 
 
 Surface and Volume Properties
  Accessible surface: 689.378  Positive charged surface: 420.262  Negative charged surface: 269.116  Volume: 372.625
  Hydrophobic surface: 523.977  Hydrophilic surface: 165.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.