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CHEMBRIDGE-ZINC00975613

 MMsINC code: MMs00649215
Type: Tautomer
Formula: C24H22N4
SMILES:   [nH]1c2c(nc1C(C(C)c1ccccc1)Cc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16(17-9-3-2-4-10-17)18(24-27-21-13-7-8-14-22(21)28-24)15-23-25-19-11-5-6-12-20(19)26-23/h2-14,16,18H,15H2,1H3,(H,25,26)(H,27,28)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -5.97147  SlogP: 5.56917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119886  Sterimol/B1: 2.94342  Sterimol/B2: 3.1888  Sterimol/B3: 4.94173
  Sterimol/B4: 10.0795  Sterimol/L: 14.7047 
 
 Surface and Volume Properties
  Accessible surface: 638.423  Positive charged surface: 380.147  Negative charged surface: 258.276  Volume: 368.5
  Hydrophobic surface: 565.199  Hydrophilic surface: 73.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00649214
CHEMBRIDGE-ZINC00975613