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PUBCHEM-ZINC06227047

 MMsINC code: MMs03622111
Type: Neutral
Formula: C11H15IN2
SMILES:   Ic1ccccc1CN1CCNCC1
InChI:   InChI=1/C11H15IN2/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2085 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: 0.164287  Sterimol/B1: 2.93571  Sterimol/B2: 3.29184  Sterimol/B3: 3.67422
  Sterimol/B4: 6.305  Sterimol/L: 12.0604 
 
 Surface and Volume Properties
  Accessible surface: 421.693  Positive charged surface: 274.858  Negative charged surface: 146.836  Volume: 223.875
  Hydrophobic surface: 383.533  Hydrophilic surface: 38.16
 
 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


MMs03622112
PUBCHEM-ZINC06227047