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PUBCHEM-ZINC06437396

 MMsINC code: MMs03727876
Type: Tautomer
Formula: C13H18N2
SMILES:   N(CCC=N)(C)C1CCc2c1cccc2
InChI:   InChI=1/C13H18N2/c1-15(10-4-9-14)13-8-7-11-5-2-3-6-12(11)13/h2-3,5-6,9,13-14H,4,7-8,10H2,1H3/b14-9-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.7572  SlogP: 2.74084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229269  Sterimol/B1: 2.52928  Sterimol/B2: 2.69607  Sterimol/B3: 4.69856
  Sterimol/B4: 6.74088  Sterimol/L: 10.5038 
 
 Surface and Volume Properties
  Accessible surface: 430.75  Positive charged surface: 312.446  Negative charged surface: 118.304  Volume: 222.5
  Hydrophobic surface: 352.481  Hydrophilic surface: 78.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03727875
PUBCHEM-ZINC06437396