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ASINEX-ZINC00243398

 MMsINC code: MMs00097839
Type: Neutral
Formula: C15H19N2+
SMILES:   [nH+]1c2c(cc(cc2C)C)c(N)c2CCCCc12
InChI:   InChI=1/C15H18N2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15/h7-8H,3-6H2,1-2H3,(H2,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -3.39311  SlogP: 2.73168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315761  Sterimol/B1: 2.92925  Sterimol/B2: 2.94888  Sterimol/B3: 3.48587
  Sterimol/B4: 6.21948  Sterimol/L: 13.4457 
 
 Surface and Volume Properties
  Accessible surface: 456.753  Positive charged surface: 332.289  Negative charged surface: 118.928  Volume: 242.625
  Hydrophobic surface: 393.697  Hydrophilic surface: 63.056
 
 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


MMs00097840
ASINEX-ZINC00243398