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PUBCHEM-ZINC06251196

 MMsINC code: MMs03638674
Type: Neutral
Formula: C11H15IN2
SMILES:   Ic1cc(ccc1)CN1CCNCC1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.159 g/mol  logS: -2.16363  SlogP: 1.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146897  Sterimol/B1: 2.72944  Sterimol/B2: 3.1795  Sterimol/B3: 4.86035
  Sterimol/B4: 5.65783  Sterimol/L: 12.5617 
 
 Surface and Volume Properties
  Accessible surface: 442.348  Positive charged surface: 277.951  Negative charged surface: 164.397  Volume: 223.5
  Hydrophobic surface: 402.963  Hydrophilic surface: 39.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03638675
PUBCHEM-ZINC06251196