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CHEMDIV-ZINC04179285

 MMsINC code: MMs00931098
Type: Tautomer
Formula: C20H24N2
SMILES:   n1(cc(c2c1cccc2)CN(CC)CC)Cc1ccccc1
InChI:   InChI=1/C20H24N2/c1-3-21(4-2)15-18-16-22(14-17-10-6-5-7-11-17)20-13-9-8-12-19(18)20/h5-13,16H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.86256  SlogP: 5.0642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134621  Sterimol/B1: 2.2569  Sterimol/B2: 3.13131  Sterimol/B3: 5.91338
  Sterimol/B4: 7.18437  Sterimol/L: 14.872 
 
 Surface and Volume Properties
  Accessible surface: 567.789  Positive charged surface: 366.514  Negative charged surface: 197.348  Volume: 324.125
  Hydrophobic surface: 502.612  Hydrophilic surface: 65.177
 
 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:


MMs00931097
CHEMDIV-ZINC04179285