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COMGENEX-ZINC00319735

 MMsINC code: MMs01121624
Type: Neutral
Formula: C21H19ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC=C2C)c1NCc1ccccc1
InChI:   InChI=1/C21H18ClN3/c1-15-6-5-13-25-20(15)24-19(17-9-11-18(22)12-10-17)21(25)23-14-16-7-3-2-4-8-16/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)=61.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.857 g/mol  logS: -5.61337  SlogP: 5.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875206  Sterimol/B1: 3.29793  Sterimol/B2: 4.37364  Sterimol/B3: 5.49236
  Sterimol/B4: 8.25533  Sterimol/L: 15.5724 
 
 Surface and Volume Properties
  Accessible surface: 608.431  Positive charged surface: 345.247  Negative charged surface: 263.183  Volume: 342.375
  Hydrophobic surface: 548.748  Hydrophilic surface: 59.683
 
 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


MMs01121625
COMGENEX-ZINC00319735