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PUBCHEM-ZINC05760486

 MMsINC code: MMs03373901
Type: Neutral
Formula: C14H19IN2O2
SMILES:   Ic1c2c([nH]c1)cccc2OCC(O)CNC(C)C
InChI:   InChI=1/C14H19IN2O2/c1-9(2)16-6-10(18)8-19-13-5-3-4-12-14(13)11(15)7-17-12/h3-5,7,9-10,16-18H,6,8H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.222 g/mol  logS: -2.9355  SlogP: 2.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035479  Sterimol/B1: 2.26322  Sterimol/B2: 4.15049  Sterimol/B3: 4.3934
  Sterimol/B4: 6.56817  Sterimol/L: 16.4683 
 
 Surface and Volume Properties
  Accessible surface: 548.157  Positive charged surface: 319.107  Negative charged surface: 223.083  Volume: 287.75
  Hydrophobic surface: 411.385  Hydrophilic surface: 136.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03373902
PUBCHEM-ZINC05760486