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PUBCHEM-ZINC00792634

 MMsINC code: MMs02738296
Type: Neutral
Formula: C22H20N4O4
SMILES:   O=C(NC(C(=O)Nc1c(cccc1C)C)c1cc([N+](=O)[O-])ccc1)c1ncccc1
InChI:   InChI=1/C22H20N4O4/c1-14-7-5-8-15(2)19(14)24-22(28)20(16-9-6-10-17(13-16)26(29)30)25-21(27)18-11-3-4-12-23-18/h3-13,20H,1-2H3,(H,24,28)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -5.30129  SlogP: 3.81194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110961  Sterimol/B1: 2.58864  Sterimol/B2: 2.96215  Sterimol/B3: 5.52888
  Sterimol/B4: 11.0091  Sterimol/L: 16.5192 
 
 Surface and Volume Properties
  Accessible surface: 657.204  Positive charged surface: 354.385  Negative charged surface: 302.819  Volume: 373.5
  Hydrophobic surface: 507.168  Hydrophilic surface: 150.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.