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ENAMINE-ZINC03309045

 MMsINC code: MMs01362780
Type: Neutral
Formula: C22H23FN2O2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1ccc(N(CCC)CCC)cc1
InChI:   InChI=1/C22H23FN2O2/c1-3-13-25(14-4-2)19-11-5-16(6-12-19)15-20-22(26)27-21(24-20)17-7-9-18(23)10-8-17/h5-12,15H,3-4,13-14H2,1-2H3/b20-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.436 g/mol  logS: -6.33736  SlogP: 4.7966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180686  Sterimol/B1: 2.12453  Sterimol/B2: 2.7168  Sterimol/B3: 3.02695
  Sterimol/B4: 8.57649  Sterimol/L: 20.4548 
 
 Surface and Volume Properties
  Accessible surface: 653.434  Positive charged surface: 401.741  Negative charged surface: 251.693  Volume: 359.375
  Hydrophobic surface: 530.231  Hydrophilic surface: 123.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.