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ASINEX-ZINC04502809

 MMsINC code: MMs00344524
Type: Tautomer
Formula: C12H19FN2+2
SMILES:   Fc1cc(ccc1)C[NH+]1CCC([NH3+])CC1
InChI:   InChI=1/C12H17FN2/c13-11-3-1-2-10(8-11)9-15-6-4-12(14)5-7-15/h1-3,8,12H,4-7,9,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.296 g/mol  logS: -1.74627  SlogP: -0.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137906  Sterimol/B1: 2.48965  Sterimol/B2: 3.76479  Sterimol/B3: 4.08736
  Sterimol/B4: 5.08357  Sterimol/L: 13.2992 
 
 Surface and Volume Properties
  Accessible surface: 435.547  Positive charged surface: 326.566  Negative charged surface: 108.981  Volume: 219.75
  Hydrophobic surface: 349.466  Hydrophilic surface: 86.081
 
 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:


MMs00344523
ASINEX-ZINC04502809