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PUBCHEM-ZINC02963951

 MMsINC code: MMs02968300
Type: Neutral
Formula: C36H48N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\c1ccccc1\N=C\c1cc(C(C)(C)C)c(O)c(c1
)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C36H48N2O2/c1-33(2,3)25-17-23(18-26(31(25)39)34(4,5)6)21-37-29-15-13-14-16-30(29)38-22-24-19-27(35(7,8)9)32(40)28(20-24)36(10,11)12/h13-22,39-40H,1-12H3/b37-21+,38-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.792 g/mol  logS: -11.335  SlogP: 9.789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129122  Sterimol/B1: 3.34087  Sterimol/B2: 6.50525  Sterimol/B3: 7.24785
  Sterimol/B4: 7.82068  Sterimol/L: 20.0723 
 
 Surface and Volume Properties
  Accessible surface: 880.85  Positive charged surface: 591.554  Negative charged surface: 289.297  Volume: 581.75
  Hydrophobic surface: 644.038  Hydrophilic surface: 236.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.