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PUBCHEM-ZINC03733154

 MMsINC code: MMs03061951
Type: Ionized
Formula: C12H17IN+
SMILES:   Ic1ccccc1C1[NH2+]CCC1CC
InChI:   InChI=1/C12H16IN/c1-2-9-7-8-14-12(9)10-5-3-4-6-11(10)13/h3-6,9,12,14H,2,7-8H2,1H3/p+1/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.179 g/mol  logS: -3.36188  SlogP: 2.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281235  Sterimol/B1: 2.51745  Sterimol/B2: 3.52175  Sterimol/B3: 5.93434
  Sterimol/B4: 6.76492  Sterimol/L: 10.7431 
 
 Surface and Volume Properties
  Accessible surface: 434.563  Positive charged surface: 266.182  Negative charged surface: 168.381  Volume: 233
  Hydrophobic surface: 368.249  Hydrophilic surface: 66.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03061950
PUBCHEM-ZINC03733154