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PUBCHEM-ZINC05957718

 MMsINC code: MMs03460442
Type: Neutral
Formula: C18H20IN3
SMILES:   Ic1c2c(nc3c(cccc3)c2NCCCN(C)C)ccc1
InChI:   InChI=1/C18H20IN3/c1-22(2)12-6-11-20-18-13-7-3-4-9-15(13)21-16-10-5-8-14(19)17(16)18/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.283 g/mol  logS: -4.70774  SlogP: 4.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470911  Sterimol/B1: 2.44854  Sterimol/B2: 4.24344  Sterimol/B3: 5.5448
  Sterimol/B4: 6.74252  Sterimol/L: 15.0454 
 
 Surface and Volume Properties
  Accessible surface: 561.174  Positive charged surface: 360.17  Negative charged surface: 192.469  Volume: 322.75
  Hydrophobic surface: 517.829  Hydrophilic surface: 43.345
 
 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


MMs03460443
PUBCHEM-ZINC05957718