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KEYORGANICS-ZINC04002575

 MMsINC code: MMs02115231
Type: Neutral
Formula: C22H16Cl3N2+
SMILES:   Clc1cc(ccc1Cl)Cn1c2c([nH+]c1\C=C\c1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C22H15Cl3N2/c23-17-9-5-15(6-10-17)8-12-22-26-20-3-1-2-4-21(20)27(22)14-16-7-11-18(24)19(25)13-16/h1-13H,14H2/p+1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.743 g/mol  logS: -7.72407  SlogP: 6.9007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823871  Sterimol/B1: 2.88475  Sterimol/B2: 3.89122  Sterimol/B3: 4.25679
  Sterimol/B4: 9.33391  Sterimol/L: 17.3585 
 
 Surface and Volume Properties
  Accessible surface: 640.683  Positive charged surface: 271.123  Negative charged surface: 369.561  Volume: 375
  Hydrophobic surface: 595.58  Hydrophilic surface: 45.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules


MMs02115232
KEYORGANICS-ZINC04002575