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PUBCHEM-ZINC05965215

 MMsINC code: MMs03465520
Type: Neutral
Formula: C17H18IN
SMILES:   Ic1ccc(cc1)C1CC(N(C)C)c2c1cccc2
InChI:   InChI=1/C17H18IN/c1-19(2)17-11-16(12-7-9-13(18)10-8-12)14-5-3-4-6-15(14)17/h3-10,16-17H,11H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.242 g/mol  logS: -4.27595  SlogP: 4.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220184  Sterimol/B1: 2.58848  Sterimol/B2: 3.4817  Sterimol/B3: 5.30742
  Sterimol/B4: 6.98058  Sterimol/L: 13.8181 
 
 Surface and Volume Properties
  Accessible surface: 515.706  Positive charged surface: 299.561  Negative charged surface: 216.144  Volume: 290.75
  Hydrophobic surface: 513.399  Hydrophilic surface: 2.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03465521
PUBCHEM-ZINC05965215