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CHEMBRIDGE-ZINC01227554

 MMsINC code: MMs00691290
Type: Tautomer
Formula: C18H21FN2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2ccc(cc2)C)cc1
InChI:   InChI=1/C18H21FN2/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.378 g/mol  logS: -3.89582  SlogP: 3.72272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824195  Sterimol/B1: 2.71167  Sterimol/B2: 2.83857  Sterimol/B3: 4.47632
  Sterimol/B4: 6.25217  Sterimol/L: 17.0143 
 
 Surface and Volume Properties
  Accessible surface: 540.929  Positive charged surface: 346.411  Negative charged surface: 194.518  Volume: 292.625
  Hydrophobic surface: 522.138  Hydrophilic surface: 18.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00691289
CHEMBRIDGE-ZINC01227554