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MAYBRIDGE-ZINC03120316

 MMsINC code: MMs02160560
Type: Tautomer
Formula: C25H24N2
SMILES:   n1cc(c(cc1\C=C\C=C\N1CCCC1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-3-11-21(12-4-1)24-19-23(15-7-8-16-27-17-9-10-18-27)26-20-25(24)22-13-5-2-6-14-22/h1-8,11-16,19-20H,9-10,17-18H2/b15-7+,16-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.481 g/mol  logS: -6.33464  SlogP: 6.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228641  Sterimol/B1: 2.63744  Sterimol/B2: 2.95625  Sterimol/B3: 3.67804
  Sterimol/B4: 8.53519  Sterimol/L: 19.8653 
 
 Surface and Volume Properties
  Accessible surface: 671.499  Positive charged surface: 435.158  Negative charged surface: 229.278  Volume: 376.25
  Hydrophobic surface: 643.197  Hydrophilic surface: 28.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02160559
MAYBRIDGE-ZINC03120316