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CHEMBRIDGE-ZINC04073791

 MMsINC code: MMs00761274
Type: Neutral
Formula: C24H19N3O2
SMILES:   OC(=O)C(Nc1c2c(nc3c1cccc3)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -5.73167  SlogP: 4.97707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355041  Sterimol/B1: 2.67846  Sterimol/B2: 2.7356  Sterimol/B3: 8.17247
  Sterimol/B4: 8.33149  Sterimol/L: 14.1952 
 
 Surface and Volume Properties
  Accessible surface: 592.38  Positive charged surface: 340.268  Negative charged surface: 241.9  Volume: 362.75
  Hydrophobic surface: 455.282  Hydrophilic surface: 137.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00761275
CHEMBRIDGE-ZINC04073791