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CHEMBRIDGE-ZINC02815067

 MMsINC code: MMs00717864
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NCCCC
InChI:   InChI=1/C21H23N3O5/c1-3-4-12-22-21(26)18(14-15-8-7-9-16(13-15)24(27)28)23-20(25)17-10-5-6-11-19(17)29-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,26)(H,23,25)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.591 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: 0.05922  Sterimol/B1: 3.68358  Sterimol/B2: 4.18791  Sterimol/B3: 5.56458
  Sterimol/B4: 9.66992  Sterimol/L: 18.0105 
 
 Surface and Volume Properties
  Accessible surface: 682.955  Positive charged surface: 411.642  Negative charged surface: 271.313  Volume: 373.375
  Hydrophobic surface: 513.281  Hydrophilic surface: 169.674
 
 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.