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PUBCHEM-ZINC05127582

 MMsINC code: MMs03206256
Type: Neutral
Formula: C26H25N3O2
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccccc2)/C/1=N\c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-3-29(4-2)22-16-15-19-17-23(25(30)27-20-11-7-5-8-12-20)26(31-24(19)18-22)28-21-13-9-6-10-14-21/h5-18H,3-4H2,1-2H3,(H,27,30)/b28-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -7.27748  SlogP: 5.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372301  Sterimol/B1: 2.87496  Sterimol/B2: 3.07706  Sterimol/B3: 4.08793
  Sterimol/B4: 9.88152  Sterimol/L: 19.0647 
 
 Surface and Volume Properties
  Accessible surface: 712.43  Positive charged surface: 438.777  Negative charged surface: 273.654  Volume: 412.75
  Hydrophobic surface: 615.003  Hydrophilic surface: 97.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.