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ENAMINE-ZINC03336396

 MMsINC code: MMs01380086
Type: Ionized
Formula: C21H26FN2O4+
SMILES:   Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C21H25FN2O4/c1-26-18-11-16(12-19(13-18)27-2)21(25)23-14-20(24-7-9-28-10-8-24)15-3-5-17(22)6-4-15/h3-6,11-13,20H,7-10,14H2,1-2H3,(H,23,25)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.447 g/mol  logS: -3.85963  SlogP: 1.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851688  Sterimol/B1: 3.14986  Sterimol/B2: 3.55346  Sterimol/B3: 5.19104
  Sterimol/B4: 7.25417  Sterimol/L: 17.6646 
 
 Surface and Volume Properties
  Accessible surface: 657.666  Positive charged surface: 500.476  Negative charged surface: 157.191  Volume: 374
  Hydrophobic surface: 594.183  Hydrophilic surface: 63.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01380085
ENAMINE-ZINC03336396