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PUBCHEM-ZINC03686755

 MMsINC code: MMs03041646
Type: Neutral
Formula: C20H23IN2
SMILES:   Ic1cc2c([nH]c(-c3ccc(cc3C)C)c2CCCCN)cc1
InChI:   InChI=1/C20H23IN2/c1-13-6-8-16(14(2)11-13)20-17(5-3-4-10-22)18-12-15(21)7-9-19(18)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.322 g/mol  logS: -6.13925  SlogP: 5.33771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165328  Sterimol/B1: 3.44658  Sterimol/B2: 3.58987  Sterimol/B3: 4.82024
  Sterimol/B4: 9.17411  Sterimol/L: 16.416 
 
 Surface and Volume Properties
  Accessible surface: 629.924  Positive charged surface: 367.437  Negative charged surface: 258.751  Volume: 348.25
  Hydrophobic surface: 540.19  Hydrophilic surface: 89.734
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041647
PUBCHEM-ZINC03686755