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COMGENEX-ZINC04587221

 MMsINC code: MMs01149373
Type: Neutral
Formula: C22H29ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C22H28ClN3/c1-15-11-12-26-18(13-15)24-19(16-7-9-17(23)10-8-16)20(26)25-22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.948 g/mol  logS: -6.88798  SlogP: 6.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101294  Sterimol/B1: 2.15314  Sterimol/B2: 3.63815  Sterimol/B3: 3.7679
  Sterimol/B4: 12.5559  Sterimol/L: 15.5688 
 
 Surface and Volume Properties
  Accessible surface: 653.83  Positive charged surface: 400.897  Negative charged surface: 252.933  Volume: 387.25
  Hydrophobic surface: 541.792  Hydrophilic surface: 112.038
 
 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


MMs01149374
COMGENEX-ZINC04587221