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NCID-ZINC01663057

 MMsINC code: MMs02299620
Type: Neutral
Formula: C18H20ClN2+
SMILES:   Clc1cc2[nH+]c3c(C4CC(=CC(C4)C3)CC)c(N)c2cc1
InChI:   InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/p+1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.825 g/mol  logS: -4.61793  SlogP: 4.27557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177522  Sterimol/B1: 2.69463  Sterimol/B2: 2.79989  Sterimol/B3: 5.46821
  Sterimol/B4: 6.09678  Sterimol/L: 15.2986 
 
 Surface and Volume Properties
  Accessible surface: 520.668  Positive charged surface: 336.771  Negative charged surface: 178.331  Volume: 291.75
  Hydrophobic surface: 425.764  Hydrophilic surface: 94.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02299621
NCID-ZINC01663057