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PUBCHEM-ZINC04602695

 MMsINC code: MMs03140518
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(N\N=C(/CCCCC)\c1ccccc1)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C22H27N3O2/c1-3-5-7-12-20(17-10-8-6-9-11-17)24-25-22(27)18-13-15-19(16-14-18)23-21(26)4-2/h6,8-11,13-16H,3-5,7,12H2,1-2H3,(H,23,26)(H,25,27)/b24-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -6.00296  SlogP: 4.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319525  Sterimol/B1: 2.73755  Sterimol/B2: 2.9462  Sterimol/B3: 4.23291
  Sterimol/B4: 7.77453  Sterimol/L: 22.2691 
 
 Surface and Volume Properties
  Accessible surface: 700.016  Positive charged surface: 455.599  Negative charged surface: 244.417  Volume: 375.25
  Hydrophobic surface: 554.358  Hydrophilic surface: 145.658
 
 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.