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PUBCHEM-ZINC06908040

 MMsINC code: MMs03898236
Type: Neutral
Formula: C28H39N3
SMILES:   [nH]1c(\C=C/2\N=C(C)C(CC)=C\2CC)c(CC)c(CC)c1\C=C/1\N=C(C)C(C
C)=C\1CC
InChI:   InChI=1/C28H39N3/c1-9-19-17(7)29-25(21(19)11-3)15-27-23(13-5)24(14-6)28(31-27)16-26-22(12-4)20(10-2)18(8)30-26/h15-16,31H,9-14H2,1-8H3/b25-15+,26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.641 g/mol  logS: -6.88014  SlogP: 8.00344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197586  Sterimol/B1: 2.48178  Sterimol/B2: 4.15235  Sterimol/B3: 4.62802
  Sterimol/B4: 9.76053  Sterimol/L: 15.1395 
 
 Surface and Volume Properties
  Accessible surface: 719.838  Positive charged surface: 501.134  Negative charged surface: 218.703  Volume: 465.625
  Hydrophobic surface: 562.617  Hydrophilic surface: 157.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.