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CHEMBRIDGE-ZINC03899197

 MMsINC code: MMs00757009
Type: Tautomer
Formula: C23H28N4
SMILES:   n1c(c2cc(ccc2nc1N1CCN(CC1)CCCC)C)-c1ccccc1
InChI:   InChI=1/C23H28N4/c1-3-4-12-26-13-15-27(16-14-26)23-24-21-11-10-18(2)17-20(21)22(25-23)19-8-6-5-7-9-19/h5-11,17H,3-4,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.505 g/mol  logS: -6.6236  SlogP: 4.52732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368863  Sterimol/B1: 2.43445  Sterimol/B2: 4.97755  Sterimol/B3: 5.49145
  Sterimol/B4: 6.66491  Sterimol/L: 19.0656 
 
 Surface and Volume Properties
  Accessible surface: 670.859  Positive charged surface: 476.033  Negative charged surface: 186.995  Volume: 376.875
  Hydrophobic surface: 606.78  Hydrophilic surface: 64.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00757008
CHEMBRIDGE-ZINC03899197