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ASINEX-ZINC02178160

 MMsINC code: MMs00264500
Type: Neutral
Formula: C14H18FN2+
SMILES:   Fc1ccc(cc1)CC[NH2+]Cc1n(ccc1)C
InChI:   InChI=1/C14H17FN2/c1-17-10-2-3-14(17)11-16-9-8-12-4-6-13(15)7-5-12/h2-7,10,16H,8-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.31 g/mol  logS: -1.71549  SlogP: 2.09587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407906  Sterimol/B1: 2.05039  Sterimol/B2: 2.87717  Sterimol/B3: 3.46774
  Sterimol/B4: 6.10799  Sterimol/L: 15.9023 
 
 Surface and Volume Properties
  Accessible surface: 490.206  Positive charged surface: 319.49  Negative charged surface: 170.716  Volume: 245.625
  Hydrophobic surface: 435.216  Hydrophilic surface: 54.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00264501
ASINEX-ZINC02178160