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PUBCHEM-ZINC06207043

 MMsINC code: MMs03614773
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCc1ccccc1)\C)c1cc(ccc1)C
InChI:   InChI=1/C25H25N3O2/c1-18-7-6-10-22(17-18)24(29)26-23-15-13-21(14-16-23)25(30)28-27-19(2)11-12-20-8-4-3-5-9-20/h3-10,13-17H,11-12H2,1-2H3,(H,26,29)(H,28,30)/b27-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.23161  SlogP: 4.98579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014415  Sterimol/B1: 2.5221  Sterimol/B2: 3.40979  Sterimol/B3: 4.26679
  Sterimol/B4: 9.05098  Sterimol/L: 19.1227 
 
 Surface and Volume Properties
  Accessible surface: 731.841  Positive charged surface: 400.084  Negative charged surface: 331.757  Volume: 405
  Hydrophobic surface: 633.987  Hydrophilic surface: 97.854
 
 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.