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PUBCHEM-ZINC03734898

 MMsINC code: MMs03063195
Type: Neutral
Formula: C12H16IN
SMILES:   Ic1cc(ccc1)C1NCCCCC1
InChI:   InChI=1/C12H16IN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.171 g/mol  logS: -3.07282  SlogP: 3.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17267  Sterimol/B1: 2.48268  Sterimol/B2: 2.60828  Sterimol/B3: 5.11968
  Sterimol/B4: 5.55686  Sterimol/L: 12.3328 
 
 Surface and Volume Properties
  Accessible surface: 438.604  Positive charged surface: 251.177  Negative charged surface: 187.427  Volume: 226.25
  Hydrophobic surface: 424.315  Hydrophilic surface: 14.289
 
 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


MMs03063196
PUBCHEM-ZINC03734898