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ASINEX-ZINC04906156

 MMsINC code: MMs00401307
Type: Neutral
Formula: C17H23N2+
SMILES:   [NH+]12CC(CCC1(c1[nH]c3c(c1CC2)cccc3)C)C
InChI:   InChI=1/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/p+1/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.385 g/mol  logS: -3.14176  SlogP: 2.56547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150328  Sterimol/B1: 2.02377  Sterimol/B2: 4.32835  Sterimol/B3: 4.34252
  Sterimol/B4: 6.1142  Sterimol/L: 13.7636 
 
 Surface and Volume Properties
  Accessible surface: 476.543  Positive charged surface: 345.35  Negative charged surface: 126.311  Volume: 277
  Hydrophobic surface: 417.26  Hydrophilic surface: 59.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00401308
ASINEX-ZINC04906156