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PUBCHEM-ZINC05138199

 MMsINC code: MMs03210196
Type: Neutral
Formula: C10H15IN2
SMILES:   Ic1cc(ccc1N)CC(N)(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.148 g/mol  logS: -2.47809  SlogP: 2.15317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127136  Sterimol/B1: 2.39923  Sterimol/B2: 2.40275  Sterimol/B3: 4.14814
  Sterimol/B4: 6.59435  Sterimol/L: 11.702 
 
 Surface and Volume Properties
  Accessible surface: 410.355  Positive charged surface: 224.147  Negative charged surface: 186.208  Volume: 211.375
  Hydrophobic surface: 276.424  Hydrophilic surface: 133.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03210197
PUBCHEM-ZINC05138199