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CHEMBRIDGE-ZINC00360396

 MMsINC code: MMs00609817
Type: Neutral
Formula: C20H17ClN3+
SMILES:   Clc1ccc(cc1)CNc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H16ClN3/c21-16-9-5-14(6-10-16)13-22-17-11-7-15(8-12-17)20-23-18-3-1-2-4-19(18)24-20/h1-12,22H,13H2,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.83 g/mol  logS: -6.7645  SlogP: 5.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272694  Sterimol/B1: 3.27072  Sterimol/B2: 3.60537  Sterimol/B3: 3.80248
  Sterimol/B4: 4.71521  Sterimol/L: 21.2148 
 
 Surface and Volume Properties
  Accessible surface: 607.059  Positive charged surface: 337.559  Negative charged surface: 269.5  Volume: 324.375
  Hydrophobic surface: 526.964  Hydrophilic surface: 80.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs00609818
CHEMBRIDGE-ZINC00360396