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PUBCHEM-ZINC06251196

 MMsINC code: MMs03638675
Type: Ionized
Formula: C11H16IN2+
SMILES:   Ic1cc(ccc1)C[NH+]1CCNCC1
InChI:   InChI=1/C11H15IN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.167 g/mol  logS: -2.13924  SlogP: 0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162188  Sterimol/B1: 2.45212  Sterimol/B2: 3.23722  Sterimol/B3: 4.61924
  Sterimol/B4: 5.99328  Sterimol/L: 12.3564 
 
 Surface and Volume Properties
  Accessible surface: 447.806  Positive charged surface: 284.13  Negative charged surface: 163.676  Volume: 228.75
  Hydrophobic surface: 396.486  Hydrophilic surface: 51.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03638674
PUBCHEM-ZINC06251196