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ENAMINE-ZINC03595651

 MMsINC code: MMs01519812
Type: Neutral
Formula: C18H22FN3O3
SMILES:   Fc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3C)ccc1C
InChI:   InChI=1/C18H22FN3O3/c1-11-6-7-13(9-14(11)19)20-15(23)10-22-16(24)18(21-17(22)25)8-4-3-5-12(18)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,25)/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.39 g/mol  logS: -4.15928  SlogP: 2.57332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499899  Sterimol/B1: 3.25277  Sterimol/B2: 3.61699  Sterimol/B3: 4.3519
  Sterimol/B4: 5.73715  Sterimol/L: 17.1809 
 
 Surface and Volume Properties
  Accessible surface: 584.05  Positive charged surface: 366.477  Negative charged surface: 217.573  Volume: 319.625
  Hydrophobic surface: 452.231  Hydrophilic surface: 131.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.