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ASINEX-ZINC00784582

 MMsINC code: MMs00163153
Type: Tautomer
Formula: C16H20N2
SMILES:   N(C)(C)c1ccc(cc1)CNCc1ccccc1
InChI:   InChI=1/C16H20N2/c1-18(2)16-10-8-15(9-11-16)13-17-12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -2.82069  SlogP: 3.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958017  Sterimol/B1: 2.36789  Sterimol/B2: 3.07948  Sterimol/B3: 4.87067
  Sterimol/B4: 4.9182  Sterimol/L: 15.8826 
 
 Surface and Volume Properties
  Accessible surface: 526.055  Positive charged surface: 374.567  Negative charged surface: 151.487  Volume: 267.875
  Hydrophobic surface: 500.673  Hydrophilic surface: 25.382
 
 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:


MMs00163152
ASINEX-ZINC00784582