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COMGENEX-ZINC06837002

 MMsINC code: MMs01215429
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C(NCCC)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C22H25N3O3/c1-3-11-23-21(26)13-19(16-8-5-9-17(12-16)25(27)28)20-14-24-22-15(4-2)7-6-10-18(20)22/h5-10,12,14,19,24H,3-4,11,13H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.40166  SlogP: 4.68667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12611  Sterimol/B1: 2.58775  Sterimol/B2: 4.7659  Sterimol/B3: 4.93746
  Sterimol/B4: 10.1205  Sterimol/L: 17.6357 
 
 Surface and Volume Properties
  Accessible surface: 676.418  Positive charged surface: 399.346  Negative charged surface: 272.328  Volume: 371.75
  Hydrophobic surface: 482.867  Hydrophilic surface: 193.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.