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PUBCHEM-ZINC00383286

 MMsINC code: MMs02668256
Type: Neutral
Formula: C14H21N2+
SMILES:   [N+]12(CCN(CC1)CC2)Cc1ccc(cc1)C
InChI:   InChI=1/C14H21N2/c1-13-2-4-14(5-3-13)12-16-9-6-15(7-10-16)8-11-16/h2-5H,6-12H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -1.79544  SlogP: 1.90742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168851  Sterimol/B1: 3.20996  Sterimol/B2: 3.61447  Sterimol/B3: 3.62683
  Sterimol/B4: 4.38453  Sterimol/L: 13.0286 
 
 Surface and Volume Properties
  Accessible surface: 433.133  Positive charged surface: 346.486  Negative charged surface: 86.6475  Volume: 233.75
  Hydrophobic surface: 406.928  Hydrophilic surface: 26.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02668257
PUBCHEM-ZINC00383286