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CHEMDIV-ZINC00572726

 MMsINC code: MMs00855545
Type: Neutral
Formula: C17H19N2+
SMILES:   [nH+]1c2c(n(CCC)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C17H18N2/c1-3-11-19-16-10-5-4-9-15(16)18-17(19)14-8-6-7-13(2)12-14/h4-10,12H,3,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -5.36276  SlogP: 4.10722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121892  Sterimol/B1: 2.24826  Sterimol/B2: 3.34535  Sterimol/B3: 4.20563
  Sterimol/B4: 9.08806  Sterimol/L: 14.0647 
 
 Surface and Volume Properties
  Accessible surface: 509.651  Positive charged surface: 338.128  Negative charged surface: 171.523  Volume: 272.625
  Hydrophobic surface: 443.484  Hydrophilic surface: 66.167
 
 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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Ions/Tautomers related molecules


MMs00855546
CHEMDIV-ZINC00572726