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PUBCHEM-ZINC05843578

 MMsINC code: MMs03412178
Type: Tautomer
Formula: C26H31N3
SMILES:   N(/CC)=C\1/C=CC(C=C/1C)=C(c1ccc(NCC)cc1)c1ccc(NCC)cc1
InChI:   InChI=1/C26H31N3/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22/h8-18,27-28H,5-7H2,1-4H3/b29-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.555 g/mol  logS: -6.14289  SlogP: 6.14639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594508  Sterimol/B1: 3.69192  Sterimol/B2: 3.86284  Sterimol/B3: 8.40563
  Sterimol/B4: 8.75612  Sterimol/L: 17.0736 
 
 Surface and Volume Properties
  Accessible surface: 737.839  Positive charged surface: 499.299  Negative charged surface: 234.807  Volume: 417.625
  Hydrophobic surface: 610.488  Hydrophilic surface: 127.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03412177
PUBCHEM-ZINC05843578