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PUBCHEM-ZINC06095570

 MMsINC code: MMs03541652
Type: Neutral
Formula: C13H17N
SMILES:   NC/1CCCC\C\1=C/c1ccccc1
InChI:   InChI=1/C13H17N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10,13H,4-5,8-9,14H2/b12-10+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.51473  SlogP: 2.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108697  Sterimol/B1: 3.08282  Sterimol/B2: 3.23  Sterimol/B3: 3.91864
  Sterimol/B4: 4.7254  Sterimol/L: 12.3292 
 
 Surface and Volume Properties
  Accessible surface: 415.439  Positive charged surface: 286.374  Negative charged surface: 129.065  Volume: 206.75
  Hydrophobic surface: 360.517  Hydrophilic surface: 54.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs03541653
PUBCHEM-ZINC06095570