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PUBCHEM-ZINC05843578

 MMsINC code: MMs03412177
Type: Neutral
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)=123.967 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: 0.063765  Sterimol/B1: 2.45245  Sterimol/B2: 3.72924  Sterimol/B3: 3.84522
  Sterimol/B4: 13.7348  Sterimol/L: 18.4 
 
 Surface and Volume Properties
  Accessible surface: 750.52  Positive charged surface: 526.724  Negative charged surface: 220.211  Volume: 421.625
  Hydrophobic surface: 627.915  Hydrophilic surface: 122.605
 
 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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Ions/Tautomers related molecules


MMs03412178
PUBCHEM-ZINC05843578