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PUBCHEM-ZINC05378821

 MMsINC code: MMs03251597
Type: Neutral
Formula: C22H21N3
SMILES:   n1nn(c2c1cccc2)C(c1c(cc(cc1C)C)C)c1ccccc1
InChI:   InChI=1/C22H21N3/c1-15-13-16(2)21(17(3)14-15)22(18-9-5-4-6-10-18)25-20-12-8-7-11-19(20)23-24-25/h4-14,22H,1-3H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.431 g/mol  logS: -6.00823  SlogP: 5.08976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15909  Sterimol/B1: 2.26435  Sterimol/B2: 3.69305  Sterimol/B3: 4.14188
  Sterimol/B4: 9.95317  Sterimol/L: 14.4741 
 
 Surface and Volume Properties
  Accessible surface: 556.212  Positive charged surface: 306.179  Negative charged surface: 250.033  Volume: 330
  Hydrophobic surface: 521.537  Hydrophilic surface: 34.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.