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PUBCHEM-ZINC06462470

 MMsINC code: MMs03748987
Type: Neutral
Formula: C28H25N3O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1ccc(cc1)CCC
InChI:   InChI=1/C28H25N3O/c1-2-7-20-12-14-22(15-13-20)27-17-25(26(18-29)28(30)31-27)23-10-6-11-24(16-23)32-19-21-8-4-3-5-9-21/h3-6,8-17H,2,7,19H2,1H3,(H2,30,31)

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Potential Energy
Epot(MMFF94)=109.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -8.65401  SlogP: 6.66735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569249  Sterimol/B1: 2.17151  Sterimol/B2: 3.18476  Sterimol/B3: 6.45217
  Sterimol/B4: 8.77319  Sterimol/L: 22.7205 
 
 Surface and Volume Properties
  Accessible surface: 769.879  Positive charged surface: 445.186  Negative charged surface: 314.971  Volume: 429.375
  Hydrophobic surface: 605.125  Hydrophilic surface: 164.754
 
 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.