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CHEMDIV-ZINC03911619

 MMsINC code: MMs00921010
Type: Neutral
Formula: C21H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H18ClN3/c1-14-3-10-18(11-4-14)23-21-20(16-6-8-17(22)9-7-16)24-19-12-5-15(2)13-25(19)21/h3-13,23H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -6.14325  SlogP: 5.56222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073921  Sterimol/B1: 2.42912  Sterimol/B2: 2.9911  Sterimol/B3: 4.26156
  Sterimol/B4: 9.60257  Sterimol/L: 15.8607 
 
 Surface and Volume Properties
  Accessible surface: 619.38  Positive charged surface: 350.056  Negative charged surface: 269.324  Volume: 344.125
  Hydrophobic surface: 563.254  Hydrophilic surface: 56.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
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Ions/Tautomers related molecules


MMs00921011
CHEMDIV-ZINC03911619