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CHEMBRIDGE-ZINC04140789

 MMsINC code: MMs00763141
Type: Neutral
Formula: C24H21N3
SMILES:   [nH]1c2c(cccc2)c(C(c2c3c([nH]c2C)cccc3)c2ccncc2)c1C
InChI:   InChI=1/C24H21N3/c1-15-22(18-7-3-5-9-20(18)26-15)24(17-11-13-25-14-12-17)23-16(2)27-21-10-6-4-8-19(21)23/h3-14,24,26-27H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.453 g/mol  logS: -4.77871  SlogP: 5.84124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.558554  Sterimol/B1: 2.2205  Sterimol/B2: 2.67689  Sterimol/B3: 7.94548
  Sterimol/B4: 8.33751  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 577.657  Positive charged surface: 368.769  Negative charged surface: 206.954  Volume: 352.625
  Hydrophobic surface: 510.323  Hydrophilic surface: 67.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.