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ASINEX-ZINC05003320

 MMsINC code: MMs00432809
Type: Tautomer
Formula: C16H22N2
SMILES:   N(C)(C)c1ccc(cc1)\C=C\C=1CCN(CC=1)C
InChI:   InChI=1/C16H22N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-10H,11-13H2,1-3H3/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.86263  SlogP: 3.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125986  Sterimol/B1: 2.26854  Sterimol/B2: 3.19685  Sterimol/B3: 3.85671
  Sterimol/B4: 3.98242  Sterimol/L: 17.2953 
 
 Surface and Volume Properties
  Accessible surface: 519.644  Positive charged surface: 409.009  Negative charged surface: 110.635  Volume: 272.125
  Hydrophobic surface: 492.682  Hydrophilic surface: 26.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00432808
ASINEX-ZINC05003320