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ENAMINE-ZINC03174503

 MMsINC code: MMs01295295
Type: Ionized
Formula: C26H28FN2O2+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H27FN2O2/c27-23-13-11-20(12-14-23)24(29-15-17-31-18-16-29)19-28-26(30)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2,(H,28,30)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.52 g/mol  logS: -5.4628  SlogP: 2.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150555  Sterimol/B1: 2.30344  Sterimol/B2: 3.7298  Sterimol/B3: 6.00234
  Sterimol/B4: 8.5726  Sterimol/L: 16.6469 
 
 Surface and Volume Properties
  Accessible surface: 661.417  Positive charged surface: 446.741  Negative charged surface: 214.675  Volume: 422.875
  Hydrophobic surface: 606.504  Hydrophilic surface: 54.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01295294
ENAMINE-ZINC03174503