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COMGENEX-ZINC00319655

 MMsINC code: MMs01121588
Type: Neutral
Formula: C21H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NCc1ccccc1
InChI:   InChI=1/C21H18ClN3/c1-15-11-12-25-19(13-15)24-20(17-7-9-18(22)10-8-17)21(25)23-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -5.92682  SlogP: 5.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767377  Sterimol/B1: 3.47063  Sterimol/B2: 3.57744  Sterimol/B3: 4.04104
  Sterimol/B4: 8.83287  Sterimol/L: 15.6875 
 
 Surface and Volume Properties
  Accessible surface: 613.282  Positive charged surface: 348.92  Negative charged surface: 264.362  Volume: 344.5
  Hydrophobic surface: 549.097  Hydrophilic surface: 64.185
 
 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


MMs01121589
COMGENEX-ZINC00319655