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COMGENEX-ZINC00252519

 MMsINC code: MMs01121061
Type: Neutral
Formula: C16H18FN3O
SMILES:   Fc1ccc(N(CCN)C(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C16H18FN3O/c1-12-2-6-14(7-3-12)19-16(21)20(11-10-18)15-8-4-13(17)5-9-15/h2-9H,10-11,18H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.338 g/mol  logS: -3.60632  SlogP: 3.13132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717711  Sterimol/B1: 3.59914  Sterimol/B2: 3.66947  Sterimol/B3: 3.86347
  Sterimol/B4: 6.95738  Sterimol/L: 15.4949 
 
 Surface and Volume Properties
  Accessible surface: 546.258  Positive charged surface: 331.429  Negative charged surface: 214.83  Volume: 278.75
  Hydrophobic surface: 454.135  Hydrophilic surface: 92.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01121062
COMGENEX-ZINC00252519