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CHEMBRIDGE-ZINC04991407

 MMsINC code: MMs00823251
Type: Neutral
Formula: C12H17IN2O
SMILES:   Ic1cc(NC(=O)CN(CC)CC)ccc1
InChI:   InChI=1/C12H17IN2O/c1-3-15(4-2)9-12(16)14-11-7-5-6-10(13)8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.185 g/mol  logS: -3.1308  SlogP: 2.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117527  Sterimol/B1: 2.29138  Sterimol/B2: 3.92362  Sterimol/B3: 4.72748
  Sterimol/B4: 6.02817  Sterimol/L: 13.6721 
 
 Surface and Volume Properties
  Accessible surface: 502.02  Positive charged surface: 284.846  Negative charged surface: 217.173  Volume: 253.75
  Hydrophobic surface: 417.137  Hydrophilic surface: 84.883
 
 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


MMs00823252
CHEMBRIDGE-ZINC04991407