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PUBCHEM-ZINC06923186

 MMsINC code: MMs03903495
Type: Neutral
Formula: C22H28N4O4
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1
InChI:   InChI=1/C22H28N4O4/c27-22(23-16-20(21-7-6-14-30-21)25-12-4-5-13-25)17-8-9-18(19(15-17)26(28)29)24-10-2-1-3-11-24/h6-9,14-15,20H,1-5,10-13,16H2,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -4.97254  SlogP: 3.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540429  Sterimol/B1: 2.90779  Sterimol/B2: 4.02646  Sterimol/B3: 4.98435
  Sterimol/B4: 7.02113  Sterimol/L: 19.2282 
 
 Surface and Volume Properties
  Accessible surface: 685.266  Positive charged surface: 441.978  Negative charged surface: 243.288  Volume: 394
  Hydrophobic surface: 566.065  Hydrophilic surface: 119.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03903496
PUBCHEM-ZINC06923186