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ASINEX-ZINC04322755

 MMsINC code: MMs00325990
Type: Neutral
Formula: C20H11IN2
SMILES:   Ic1cc2c(c3c(c4nc5c(nc24)cccc5)cccc3)cc1
InChI:   InChI=1/C20H11IN2/c21-12-9-10-14-13-5-1-2-6-15(13)19-20(16(14)11-12)23-18-8-4-3-7-17(18)22-19/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.226 g/mol  logS: -7.24684  SlogP: 5.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58631e-07  Sterimol/B1: 2.35638  Sterimol/B2: 2.35962  Sterimol/B3: 3.24256
  Sterimol/B4: 10.8029  Sterimol/L: 13.294 
 
 Surface and Volume Properties
  Accessible surface: 541.273  Positive charged surface: 221.608  Negative charged surface: 297.523  Volume: 307.75
  Hydrophobic surface: 501.794  Hydrophilic surface: 39.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.