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ASINEX-ZINC03888893

 MMsINC code: MMs00292046
Type: Tautomer
Formula: C16H18N2
SMILES:   n1(c2c(cc(cc2)CNC)c2c1cccc2)CC
InChI:   InChI=1/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -3.48318  SlogP: 4.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493871  Sterimol/B1: 2.24313  Sterimol/B2: 2.38642  Sterimol/B3: 3.73771
  Sterimol/B4: 8.33693  Sterimol/L: 14.0573 
 
 Surface and Volume Properties
  Accessible surface: 485.315  Positive charged surface: 331.335  Negative charged surface: 144.078  Volume: 259
  Hydrophobic surface: 434.369  Hydrophilic surface: 50.946
 
 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:


MMs00292045
ASINEX-ZINC03888893