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ACROSORGANICS-ZINC06661550

 MMsINC code: MMs00018963
Type: Neutral
Formula: C18H18F2N+
SMILES:   Fc1ccc(cc1)C(c1ccc(F)cc1)=C1CC[NH2+]CC1
InChI:   InChI=1/C18H17F2N/c19-16-5-1-13(2-6-16)18(15-9-11-21-12-10-15)14-3-7-17(20)8-4-14/h1-8,21H,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.345 g/mol  logS: -4.20998  SlogP: 2.94119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271005  Sterimol/B1: 2.60925  Sterimol/B2: 4.43223  Sterimol/B3: 4.852
  Sterimol/B4: 8.24412  Sterimol/L: 10.5823 
 
 Surface and Volume Properties
  Accessible surface: 502.567  Positive charged surface: 327.227  Negative charged surface: 175.341  Volume: 282.125
  Hydrophobic surface: 446.789  Hydrophilic surface: 55.778
 
 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


MMs00018964
ACROSORGANICS-ZINC06661550