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AURORAFEINCHEMIE-ZINC03957330

 MMsINC code: MMs00458900
Type: Tautomer
Formula: C13H19N2+
SMILES:   [nH+]1ccn(c1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H18N2/c1-2-15(9-14-1)13-6-10-3-11(7-13)5-12(4-10)8-13/h1-2,9-12H,3-8H2/p+1/t10-,11+,12-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.6852  SlogP: 2.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244603  Sterimol/B1: 3.26986  Sterimol/B2: 3.64951  Sterimol/B3: 3.65072
  Sterimol/B4: 4.67018  Sterimol/L: 11.2292 
 
 Surface and Volume Properties
  Accessible surface: 393.462  Positive charged surface: 355.524  Negative charged surface: 37.9379  Volume: 217.125
  Hydrophobic surface: 301.005  Hydrophilic surface: 92.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00458899
AURORAFEINCHEMIE-ZINC03957330