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CHEMDIV-ZINC03911591

 MMsINC code: MMs00920972
Type: Neutral
Formula: C21H19ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC=C2C)c1Nc1ccccc1C
InChI:   InChI=1/C21H18ClN3/c1-14-7-3-4-11-18(14)23-21-19(16-9-5-10-17(22)13-16)24-20-15(2)8-6-12-25(20)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)=65.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -5.8298  SlogP: 5.56222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117744  Sterimol/B1: 2.35123  Sterimol/B2: 2.62902  Sterimol/B3: 5.40887
  Sterimol/B4: 10.3267  Sterimol/L: 14.514 
 
 Surface and Volume Properties
  Accessible surface: 589.822  Positive charged surface: 341.938  Negative charged surface: 247.884  Volume: 343.25
  Hydrophobic surface: 541.855  Hydrophilic surface: 47.967
 
 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


MMs00920973
CHEMDIV-ZINC03911591