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PUBCHEM-ZINC00978656

 MMsINC code: MMs02748002
Type: Tautomer
Formula: C21H22N2
SMILES:   [nH]1c/2c(CCC\C\2=N/C(C)c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C21H22N2/c1-14-11-12-19-18(13-14)17-9-6-10-20(21(17)23-19)22-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-13,15,23H,6,9-10H2,1-2H3/b22-20-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.421 g/mol  logS: -5.06397  SlogP: 5.45839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106632  Sterimol/B1: 3.20052  Sterimol/B2: 3.46458  Sterimol/B3: 4.99136
  Sterimol/B4: 7.01041  Sterimol/L: 16.0056 
 
 Surface and Volume Properties
  Accessible surface: 577.198  Positive charged surface: 360.933  Negative charged surface: 211.331  Volume: 319.625
  Hydrophobic surface: 544.821  Hydrophilic surface: 32.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02748001
PUBCHEM-ZINC00978656