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PUBCHEM-ZINC05753117

 MMsINC code: MMs03371796
Type: Neutral
Formula: C24H23N5
SMILES:   n1nn(c2c1cccc2)C1(C)C(N(N=C1c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H23N5/c1-17-13-15-19(16-14-17)23-24(2,29-21-12-8-7-11-20(21)25-27-29)22(26-28(23)3)18-9-5-4-6-10-18/h4-16,23H,1-3H3/t23-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -5.73543  SlogP: 4.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214952  Sterimol/B1: 2.56207  Sterimol/B2: 5.70017  Sterimol/B3: 6.01551
  Sterimol/B4: 7.29818  Sterimol/L: 15.4286 
 
 Surface and Volume Properties
  Accessible surface: 620.102  Positive charged surface: 383.347  Negative charged surface: 236.755  Volume: 380
  Hydrophobic surface: 572.292  Hydrophilic surface: 47.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.