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ENAMINE-ZINC06862184

 MMsINC code: MMs01707376
Type: Neutral
Formula: C21H24FN3O3
SMILES:   Fc1ccccc1Nc1ncccc1C(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C21H24FN3O3/c1-14-10-15(2)12-25(11-14)19(26)13-28-21(27)16-6-5-9-23-20(16)24-18-8-4-3-7-17(18)22/h3-9,14-15H,10-13H2,1-2H3,(H,23,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.439 g/mol  logS: -3.9593  SlogP: 3.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242802  Sterimol/B1: 2.18832  Sterimol/B2: 3.65107  Sterimol/B3: 4.91734
  Sterimol/B4: 7.90102  Sterimol/L: 19.5764 
 
 Surface and Volume Properties
  Accessible surface: 655.523  Positive charged surface: 433.439  Negative charged surface: 222.083  Volume: 363.125
  Hydrophobic surface: 539.537  Hydrophilic surface: 115.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.