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PUBCHEM-ZINC03734897

 MMsINC code: MMs03063193
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8774 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: 0.153513  Sterimol/B1: 2.66207  Sterimol/B2: 3.55402  Sterimol/B3: 3.80648
  Sterimol/B4: 6.49365  Sterimol/L: 12.1767 
 
 Surface and Volume Properties
  Accessible surface: 438.083  Positive charged surface: 245.343  Negative charged surface: 192.74  Volume: 229
  Hydrophobic surface: 426.211  Hydrophilic surface: 11.872
 
 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


MMs03063194
PUBCHEM-ZINC03734897