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AURORAFEINCHEMIE-ZINC06665209

 MMsINC code: MMs00477708
Type: Neutral
Formula: C24H18ClN4+
SMILES:   Clc1ccc(cc1)-c1nn(c2[nH+]c(N)c(cc12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H17ClN4/c25-18-13-11-17(12-14-18)22-21-15-20(16-7-3-1-4-8-16)23(26)27-24(21)29(28-22)19-9-5-2-6-10-19/h1-15H,(H2,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.889 g/mol  logS: -8.92799  SlogP: 5.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583076  Sterimol/B1: 3.48235  Sterimol/B2: 3.65845  Sterimol/B3: 4.98745
  Sterimol/B4: 10.4249  Sterimol/L: 16.8429 
 
 Surface and Volume Properties
  Accessible surface: 668.765  Positive charged surface: 350.381  Negative charged surface: 312.291  Volume: 379.125
  Hydrophobic surface: 592.953  Hydrophilic surface: 75.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00477709
AURORAFEINCHEMIE-ZINC06665209