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PUBCHEM-ZINC04688985

 MMsINC code: MMs03156878
Type: Neutral
Formula: C15H23N
SMILES:   N(CCCC)(CC)C\C=C\c1ccccc1
InChI:   InChI=1/C15H23N/c1-3-5-13-16(4-2)14-9-12-15-10-7-6-8-11-15/h6-12H,3-5,13-14H2,1-2H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.13356  SlogP: 3.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550114  Sterimol/B1: 2.69666  Sterimol/B2: 3.28692  Sterimol/B3: 4.24808
  Sterimol/B4: 5.22627  Sterimol/L: 16.9054 
 
 Surface and Volume Properties
  Accessible surface: 499.194  Positive charged surface: 346.118  Negative charged surface: 153.076  Volume: 257.75
  Hydrophobic surface: 442.221  Hydrophilic surface: 56.973
 
 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


MMs03156879
PUBCHEM-ZINC04688985