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CHEMBRIDGE-ZINC01088305

 MMsINC code: MMs00659913
Type: Tautomer
Formula: C23H24N4
SMILES:   n1(cccc1\C=N\N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2)C
InChI:   InChI=1/C23H24N4/c1-25-12-6-7-18(25)17-24-27-15-13-26(14-16-27)23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h2-12,17,23H,13-16H2,1H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -4.11219  SlogP: 4.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185927  Sterimol/B1: 2.06185  Sterimol/B2: 4.87374  Sterimol/B3: 6.16934
  Sterimol/B4: 7.30464  Sterimol/L: 16.5132 
 
 Surface and Volume Properties
  Accessible surface: 643.002  Positive charged surface: 427.371  Negative charged surface: 209.631  Volume: 370.125
  Hydrophobic surface: 595.903  Hydrophilic surface: 47.099
 
 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:


MMs00659912
CHEMBRIDGE-ZINC01088305