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ASINEX-ZINC01379429

 MMsINC code: MMs00252062
Type: Neutral
Formula: C20H22FN3O2
SMILES:   Fc1ccc(NC(=O)N2CCCC2C(=O)Nc2cccc(C)c2C)cc1
InChI:   InChI=1/C20H22FN3O2/c1-13-5-3-6-17(14(13)2)23-19(25)18-7-4-12-24(18)20(26)22-16-10-8-15(21)9-11-16/h3,5-6,8-11,18H,4,7,12H2,1-2H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.413 g/mol  logS: -4.80038  SlogP: 4.07754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422816  Sterimol/B1: 2.74753  Sterimol/B2: 3.48913  Sterimol/B3: 4.25264
  Sterimol/B4: 7.88364  Sterimol/L: 16.3459 
 
 Surface and Volume Properties
  Accessible surface: 617.843  Positive charged surface: 380.48  Negative charged surface: 237.363  Volume: 338
  Hydrophobic surface: 572.326  Hydrophilic surface: 45.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.