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ENAMINE-ZINC01641337

 MMsINC code: MMs01243117
Type: Neutral
Formula: C16H19N
SMILES:   N(CCc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -3.01622  SlogP: 3.06134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631668  Sterimol/B1: 2.09935  Sterimol/B2: 3.60176  Sterimol/B3: 3.74001
  Sterimol/B4: 4.59863  Sterimol/L: 16.6855 
 
 Surface and Volume Properties
  Accessible surface: 513.221  Positive charged surface: 320.518  Negative charged surface: 192.703  Volume: 254.125
  Hydrophobic surface: 494.75  Hydrophilic surface: 18.471
 
 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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Ions/Tautomers related molecules


MMs01243118
ENAMINE-ZINC01641337