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KEYORGANICS-ZINC01401764

 MMsINC code: MMs02106939
Type: Neutral
Formula: C22H21ClN3+
SMILES:   Clc1ncccc1-c1[nH+]c2cc(C)c(cc2n1Cc1ccc(cc1)C)C
InChI:   InChI=1/C22H20ClN3/c1-14-6-8-17(9-7-14)13-26-20-12-16(3)15(2)11-19(20)25-22(26)18-5-4-10-24-21(18)23/h4-12H,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.884 g/mol  logS: -7.33693  SlogP: 5.41076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130823  Sterimol/B1: 2.3641  Sterimol/B2: 3.56127  Sterimol/B3: 4.89516
  Sterimol/B4: 9.1014  Sterimol/L: 14.7951 
 
 Surface and Volume Properties
  Accessible surface: 602.439  Positive charged surface: 378.024  Negative charged surface: 224.416  Volume: 360.625
  Hydrophobic surface: 545.895  Hydrophilic surface: 56.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02106940
KEYORGANICS-ZINC01401764