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OTAVA-ZINC06162658

 MMsINC code: MMs02608037
Type: Neutral
Formula: C19H20IN4+
SMILES:   Ic1cc2c(ncnc2N2CC[NH+](CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C19H19IN4/c20-16-6-7-18-17(12-16)19(22-14-21-18)24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.301 g/mol  logS: -5.15485  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784664  Sterimol/B1: 3.52423  Sterimol/B2: 4.44156  Sterimol/B3: 4.81739
  Sterimol/B4: 7.02778  Sterimol/L: 17.0986 
 
 Surface and Volume Properties
  Accessible surface: 601.392  Positive charged surface: 356.054  Negative charged surface: 240.938  Volume: 346.625
  Hydrophobic surface: 510.897  Hydrophilic surface: 90.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02608038
OTAVA-ZINC06162658