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CHEMDIV-ZINC03911618

 MMsINC code: MMs00921008
Type: Neutral
Formula: C21H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H18ClN3/c1-14-3-9-18(10-4-14)23-21-20(16-5-7-17(22)8-6-16)24-19-13-15(2)11-12-25(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)=68.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -6.4567  SlogP: 5.56222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731817  Sterimol/B1: 2.92502  Sterimol/B2: 3.7965  Sterimol/B3: 4.18871
  Sterimol/B4: 9.99606  Sterimol/L: 15.753 
 
 Surface and Volume Properties
  Accessible surface: 617.082  Positive charged surface: 352.054  Negative charged surface: 265.028  Volume: 342.75
  Hydrophobic surface: 559.653  Hydrophilic surface: 57.429
 
 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


MMs00921009
CHEMDIV-ZINC03911618