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IFLAB-ZINC04568855

 MMsINC code: MMs02059467
Type: Ionized
Formula: C21H24F2N3O3+
SMILES:   Fc1cccc(F)c1C(=O)NCC([NH+]1CCN(CC1)C)c1cc2OCOc2cc1
InChI:   InChI=1/C21H23F2N3O3/c1-25-7-9-26(10-8-25)17(14-5-6-18-19(11-14)29-13-28-18)12-24-21(27)20-15(22)3-2-4-16(20)23/h2-6,11,17H,7-10,12-13H2,1H3,(H,24,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.437 g/mol  logS: -3.7642  SlogP: 1.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105889  Sterimol/B1: 2.04132  Sterimol/B2: 3.81649  Sterimol/B3: 3.8198
  Sterimol/B4: 10.1056  Sterimol/L: 17.7666 
 
 Surface and Volume Properties
  Accessible surface: 635.053  Positive charged surface: 460.835  Negative charged surface: 174.218  Volume: 370
  Hydrophobic surface: 552.211  Hydrophilic surface: 82.842
 
 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:


MMs02059466
IFLAB-ZINC04568855