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PUBCHEM-ZINC06204435

 MMsINC code: MMs03612031
Type: Neutral
Formula: C14H19N
SMILES:   N(Cc1ccc(cc1)C)(CC=C)CC=C
InChI:   InChI=1/C14H19N/c1-4-10-15(11-5-2)12-14-8-6-13(3)7-9-14/h4-9H,1-2,10-12H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.72271  SlogP: 3.43542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100725  Sterimol/B1: 2.76201  Sterimol/B2: 3.53574  Sterimol/B3: 4.01137
  Sterimol/B4: 4.58401  Sterimol/L: 14.07 
 
 Surface and Volume Properties
  Accessible surface: 456.855  Positive charged surface: 301.298  Negative charged surface: 155.557  Volume: 234
  Hydrophobic surface: 374.909  Hydrophilic surface: 81.946
 
 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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Ions/Tautomers related molecules


MMs03612032
PUBCHEM-ZINC06204435