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ASINEX-ZINC03176041

 MMsINC code: MMs00287696
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4848 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: 0.150332  Sterimol/B1: 2.02393  Sterimol/B2: 4.329  Sterimol/B3: 4.34296
  Sterimol/B4: 6.11469  Sterimol/L: 13.764 
 
 Surface and Volume Properties
  Accessible surface: 479.105  Positive charged surface: 346.059  Negative charged surface: 127.625  Volume: 277
  Hydrophobic surface: 419.229  Hydrophilic surface: 59.876
 
 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


MMs00287697
ASINEX-ZINC03176041