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ACROSORGANICS-ZINC06661550

 MMsINC code: MMs00018964
Type: Tautomer
Formula: C18H17F2N
SMILES:   Fc1ccc(cc1)C(c1ccc(F)cc1)=C1CCNCC1
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.337 g/mol  logS: -4.23437  SlogP: 3.96739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223136  Sterimol/B1: 2.60117  Sterimol/B2: 3.57449  Sterimol/B3: 4.7044
  Sterimol/B4: 7.31055  Sterimol/L: 12.6609 
 
 Surface and Volume Properties
  Accessible surface: 503.947  Positive charged surface: 311.272  Negative charged surface: 192.675  Volume: 276.25
  Hydrophobic surface: 474.504  Hydrophilic surface: 29.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00018963
ACROSORGANICS-ZINC06661550