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ASINEX-ZINC02466314

 MMsINC code: MMs00272016
Type: Neutral
Formula: C23H24FN2+
SMILES:   Fc1cc(ccc1)CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H23FN2/c1-2-26-22-9-4-3-8-20(22)21-15-18(10-11-23(21)26)16-25-13-12-17-6-5-7-19(24)14-17/h3-11,14-15,25H,2,12-13,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.457 g/mol  logS: -5.58314  SlogP: 4.79237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347484  Sterimol/B1: 2.17559  Sterimol/B2: 2.30617  Sterimol/B3: 4.99436
  Sterimol/B4: 8.28099  Sterimol/L: 19.2513 
 
 Surface and Volume Properties
  Accessible surface: 649.877  Positive charged surface: 393.805  Negative charged surface: 244.504  Volume: 361
  Hydrophobic surface: 597.351  Hydrophilic surface: 52.526
 
 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


MMs00272017
ASINEX-ZINC02466314