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PUBCHEM-ZINC05905802

 MMsINC code: MMs03438367
Type: Neutral
Formula: C28H23N3O
SMILES:   O(C(n1nnc2c1cccc2)(Cc1c2c(ccc1)cccc2)C#Cc1ccccc1)CC
InChI:   InChI=1/C28H23N3O/c1-2-32-28(20-19-22-11-4-3-5-12-22,31-27-18-9-8-17-26(27)29-30-31)21-24-15-10-14-23-13-6-7-16-25(23)24/h3-18H,2,21H2,1H3/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=138.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.97987  SlogP: 5.87968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333328  Sterimol/B1: 2.46507  Sterimol/B2: 4.02278  Sterimol/B3: 7.00909
  Sterimol/B4: 9.5931  Sterimol/L: 17.0706 
 
 Surface and Volume Properties
  Accessible surface: 707.178  Positive charged surface: 378.133  Negative charged surface: 322.234  Volume: 420.875
  Hydrophobic surface: 651.57  Hydrophilic surface: 55.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.