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PUBCHEM-ZINC05138199

 MMsINC code: MMs03210197
Type: Ionized
Formula: C10H16IN2+
SMILES:   Ic1cc(ccc1N)CC([NH3+])(C)C
InChI:   InChI=1/C10H15IN2/c1-10(2,13)6-7-3-4-9(12)8(11)5-7/h3-5H,6,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.156 g/mol  logS: -2.4537  SlogP: 1.43637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11873  Sterimol/B1: 2.23318  Sterimol/B2: 2.48943  Sterimol/B3: 4.20525
  Sterimol/B4: 6.55984  Sterimol/L: 11.8919 
 
 Surface and Volume Properties
  Accessible surface: 426.096  Positive charged surface: 256.648  Negative charged surface: 169.449  Volume: 221.875
  Hydrophobic surface: 287.442  Hydrophilic surface: 138.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03210196
PUBCHEM-ZINC05138199