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CHEMBLOCK-ZINC04455994

 MMsINC code: MMs00551736
Type: Neutral
Formula: C25H18ClN4+
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C25H17ClN4/c26-21-9-3-1-7-17(21)15-30-16-19(20-8-2-6-12-24(20)30)13-18(14-27)25-28-22-10-4-5-11-23(22)29-25/h1-13,16H,15H2,(H,28,29)/p+1/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.9 g/mol  logS: -6.93235  SlogP: 5.96898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932961  Sterimol/B1: 2.87857  Sterimol/B2: 4.49267  Sterimol/B3: 6.75411
  Sterimol/B4: 8.0405  Sterimol/L: 18.2022 
 
 Surface and Volume Properties
  Accessible surface: 687.048  Positive charged surface: 349.406  Negative charged surface: 331.585  Volume: 392.875
  Hydrophobic surface: 548.059  Hydrophilic surface: 138.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00551737
CHEMBLOCK-ZINC04455994