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PUBCHEM-ZINC06564469

 MMsINC code: MMs03798743
Type: Neutral
Formula: C23H23N3O2
SMILES:   O(CCCCCC)c1ccc(cc1)\C=C(\C#N)/c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C23H23N3O2/c1-2-3-4-7-14-28-19-12-10-17(11-13-19)15-18(16-24)22-25-21-9-6-5-8-20(21)23(27)26-22/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,26,27)/b18-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -6.67481  SlogP: 5.35868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432806  Sterimol/B1: 3.65428  Sterimol/B2: 4.70396  Sterimol/B3: 4.97444
  Sterimol/B4: 7.1974  Sterimol/L: 19.57 
 
 Surface and Volume Properties
  Accessible surface: 692.985  Positive charged surface: 433.621  Negative charged surface: 257.87  Volume: 377.25
  Hydrophobic surface: 516.087  Hydrophilic surface: 176.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.