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PUBCHEM-ZINC06070139

 MMsINC code: MMs03523028
Type: Neutral
Formula: C17H20INO
SMILES:   Ic1cc(C)c(OC(CCNC)c2ccccc2)cc1
InChI:   InChI=1/C17H20INO/c1-13-12-15(18)8-9-16(13)20-17(10-11-19-2)14-6-4-3-5-7-14/h3-9,12,17,19H,10-11H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.257 g/mol  logS: -4.32386  SlogP: 4.42472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247789  Sterimol/B1: 2.27563  Sterimol/B2: 3.52975  Sterimol/B3: 6.11066
  Sterimol/B4: 9.09718  Sterimol/L: 14.4505 
 
 Surface and Volume Properties
  Accessible surface: 573.101  Positive charged surface: 332.596  Negative charged surface: 240.506  Volume: 309.5
  Hydrophobic surface: 547.426  Hydrophilic surface: 25.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03523029
PUBCHEM-ZINC06070139