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PUBCHEM-ZINC06264086

 MMsINC code: MMs03646179
Type: Neutral
Formula: C26H29N3O2
SMILES:   O(C)c1ccccc1-c1c(-c2ccc(OCCCCCC)cc2)c(C#N)c(nc1C)N
InChI:   InChI=1/C26H29N3O2/c1-4-5-6-9-16-31-20-14-12-19(13-15-20)25-22(17-27)26(28)29-18(2)24(25)21-10-7-8-11-23(21)30-3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -7.85136  SlogP: 6.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762041  Sterimol/B1: 4.68143  Sterimol/B2: 5.31556  Sterimol/B3: 5.52113
  Sterimol/B4: 6.85079  Sterimol/L: 19.858 
 
 Surface and Volume Properties
  Accessible surface: 745.278  Positive charged surface: 531.332  Negative charged surface: 212.971  Volume: 428.125
  Hydrophobic surface: 579.753  Hydrophilic surface: 165.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.