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PUBCHEM-ZINC06265095

 MMsINC code: MMs03646787
Type: Neutral
Formula: C27H23N3O2
SMILES:   O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C27H23N3O2/c1-2-16-31-21-12-8-19(9-13-21)24-17-26(30-27(29)25(24)18-28)20-10-14-23(15-11-20)32-22-6-4-3-5-7-22/h3-15,17H,2,16H2,1H3,(H2,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.69344  SlogP: 6.45058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315879  Sterimol/B1: 2.14381  Sterimol/B2: 3.45744  Sterimol/B3: 3.62569
  Sterimol/B4: 11.1745  Sterimol/L: 20.5209 
 
 Surface and Volume Properties
  Accessible surface: 753.35  Positive charged surface: 444.447  Negative charged surface: 299.193  Volume: 418.125
  Hydrophobic surface: 586.778  Hydrophilic surface: 166.572
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.