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BACHEM-ZINC04899459

 MMsINC code: MMs00484909
Type: Neutral
Formula: C22H19N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H19N3O5/c26-19-12-6-15(7-13-19)14-20(24-21(27)16-4-2-1-3-5-16)22(28)23-17-8-10-18(11-9-17)25(29)30/h1-13,20,26H,14H2,(H,23,28)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -5.78509  SlogP: 3.28017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363196  Sterimol/B1: 2.34771  Sterimol/B2: 3.14807  Sterimol/B3: 3.19221
  Sterimol/B4: 9.90815  Sterimol/L: 18.1386 
 
 Surface and Volume Properties
  Accessible surface: 660.097  Positive charged surface: 333.893  Negative charged surface: 326.204  Volume: 369
  Hydrophobic surface: 471.804  Hydrophilic surface: 188.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.