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PUBCHEM-ZINC00386887

 MMsINC code: MMs02670466
Type: Neutral
Formula: C18H20FN3O
SMILES:   Fc1ccc(NC(=O)N2CCN(CC2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C18H20FN3O/c1-14-3-2-4-17(13-14)21-9-11-22(12-10-21)18(23)20-16-7-5-15(19)6-8-16/h2-8,13H,9-12H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.376 g/mol  logS: -3.96169  SlogP: 3.48822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555005  Sterimol/B1: 2.39091  Sterimol/B2: 2.75253  Sterimol/B3: 4.66633
  Sterimol/B4: 5.92465  Sterimol/L: 17.7325 
 
 Surface and Volume Properties
  Accessible surface: 568.673  Positive charged surface: 358.683  Negative charged surface: 209.99  Volume: 305
  Hydrophobic surface: 521.012  Hydrophilic surface: 47.661
 
 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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Ions/Tautomers related molecules: no related molecules available.