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MAYBRIDGE-ZINC00217269

 MMsINC code: MMs02147453
Type: Neutral
Formula: C17H16FN2+
SMILES:   Fc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C17H15FN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-8,16,19-20H,9-10H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.327 g/mol  logS: -3.79056  SlogP: 2.61137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110877  Sterimol/B1: 3.70189  Sterimol/B2: 3.74091  Sterimol/B3: 3.83729
  Sterimol/B4: 6.50835  Sterimol/L: 14.0621 
 
 Surface and Volume Properties
  Accessible surface: 490.075  Positive charged surface: 307.063  Negative charged surface: 177.733  Volume: 262.625
  Hydrophobic surface: 435.629  Hydrophilic surface: 54.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02147454
MAYBRIDGE-ZINC00217269