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PUBCHEM-ZINC03698506

 MMsINC code: MMs03047594
Type: Ionized
Formula: C12H16IN2+
SMILES:   Ic1cc(cc2c1[nH]cc2CCC[NH3+])C
InChI:   InChI=1/C12H15IN2/c1-8-5-10-9(3-2-4-14)7-15-12(10)11(13)6-8/h5-7,15H,2-4,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.178 g/mol  logS: -3.04399  SlogP: 2.25539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677394  Sterimol/B1: 2.17709  Sterimol/B2: 3.01637  Sterimol/B3: 3.5287
  Sterimol/B4: 7.56147  Sterimol/L: 13.6803 
 
 Surface and Volume Properties
  Accessible surface: 482.814  Positive charged surface: 295.364  Negative charged surface: 182.953  Volume: 241.625
  Hydrophobic surface: 361.433  Hydrophilic surface: 121.381
 
 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:


MMs03047593
PUBCHEM-ZINC03698506