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PUBCHEM-ZINC04628765

MMsINC code: MMs03143074

Type: Neutral
Formula: C23H21N3O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1c(c2CCCCc2nc1N)C#N
InChI:   InChI=1/C23H21N3O/c24-14-20-19-8-4-5-9-21(19)26-23(25)22(20)17-10-12-18(13-11-17)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,15H2,(H2,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.84328  SlogP: 4.92662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029011  Sterimol/B1: 3.33448  Sterimol/B2: 3.53743  Sterimol/B3: 4.58745
  Sterimol/B4: 5.39922  Sterimol/L: 20.5547 
 
 Surface and Volume Properties
  Accessible surface: 645.766  Positive charged surface: 405.314  Negative charged surface: 239.136  Volume: 354
  Hydrophobic surface: 513.585  Hydrophilic surface: 132.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.