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CHEMBRIDGE-ZINC00046690

 MMsINC code: MMs00584789
Type: Tautomer
Formula: C20H25N3
SMILES:   N(/N1CCN(CC1)Cc1ccc(cc1)C)=C\c1ccc(cc1)C
InChI:   InChI=1/C20H25N3/c1-17-3-7-19(8-4-17)15-21-23-13-11-22(12-14-23)16-20-9-5-18(2)6-10-20/h3-10,15H,11-14,16H2,1-2H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -4.0211  SlogP: 3.72154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028254  Sterimol/B1: 2.56632  Sterimol/B2: 2.72869  Sterimol/B3: 4.1054
  Sterimol/B4: 6.01683  Sterimol/L: 20.3791 
 
 Surface and Volume Properties
  Accessible surface: 631.723  Positive charged surface: 439.59  Negative charged surface: 192.133  Volume: 332.75
  Hydrophobic surface: 604.114  Hydrophilic surface: 27.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00584788
CHEMBRIDGE-ZINC00046690