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NCID-ZINC01640511

 MMsINC code: MMs02282511
Type: Tautomer
Formula: C18H17FN2
SMILES:   Fc1cc2[nH]c3CCN(Cc3c2cc1)Cc1ccccc1
InChI:   InChI=1/C18H17FN2/c19-14-6-7-15-16-12-21(11-13-4-2-1-3-5-13)9-8-17(16)20-18(15)10-14/h1-7,10,20H,8-9,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.346 g/mol  logS: -3.9459  SlogP: 4.39807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687069  Sterimol/B1: 3.13314  Sterimol/B2: 4.07903  Sterimol/B3: 4.16635
  Sterimol/B4: 4.22702  Sterimol/L: 16.5119 
 
 Surface and Volume Properties
  Accessible surface: 513.977  Positive charged surface: 312.91  Negative charged surface: 195.638  Volume: 275.5
  Hydrophobic surface: 474.259  Hydrophilic surface: 39.718
 
 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:


MMs02282510
NCID-ZINC01640511