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CHEMDIV-ZINC00171394

 MMsINC code: MMs00835365
Type: Tautomer
Formula: C19H21N3
SMILES:   n1c2c(cccc2)c(N)c(-c2ccccc2)c1N(CC)CC
InChI:   InChI=1/C19H21N3/c1-3-22(4-2)19-17(14-10-6-5-7-11-14)18(20)15-12-8-9-13-16(15)21-19/h5-13H,3-4H2,1-2H3,(H2,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.398 g/mol  logS: -5.01377  SlogP: 4.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206501  Sterimol/B1: 2.23039  Sterimol/B2: 2.77667  Sterimol/B3: 6.37347
  Sterimol/B4: 6.87397  Sterimol/L: 13.4943 
 
 Surface and Volume Properties
  Accessible surface: 526.881  Positive charged surface: 339.069  Negative charged surface: 182.727  Volume: 304.125
  Hydrophobic surface: 431.142  Hydrophilic surface: 95.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00835364
CHEMDIV-ZINC00171394