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IBS-ZINC01321728

 MMsINC code: MMs01767214
Type: Neutral
Formula: C19H22ClN2+
SMILES:   ClC=1CC2C(CC=1)C[N+]1(C2c2[nH]c3c(c2CC1)cccc3)C
InChI:   InChI=1/C19H22ClN2/c1-22-9-8-15-14-4-2-3-5-17(14)21-18(15)19(22)16-10-13(20)7-6-12(16)11-22/h2-5,7,12,16,19,21H,6,8-11H2,1H3/q+1/t12-,16-,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.852 g/mol  logS: -3.30347  SlogP: 4.57857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993406  Sterimol/B1: 2.25209  Sterimol/B2: 3.25989  Sterimol/B3: 4.7404
  Sterimol/B4: 7.70075  Sterimol/L: 14.0487 
 
 Surface and Volume Properties
  Accessible surface: 514.846  Positive charged surface: 331.453  Negative charged surface: 179.063  Volume: 303.25
  Hydrophobic surface: 461.46  Hydrophilic surface: 53.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.