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NIH-ZINC04374378

 MMsINC code: MMs02534751
Type: Neutral
Formula: C24H30FN3O4
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)CC(=O)Nc1cc(OCC)ccc1OCC
InChI:   InChI=1/C24H30FN3O4/c1-3-31-20-8-9-22(32-4-2)21(15-20)27-23(29)16-28-12-10-19(11-13-28)26-24(30)17-6-5-7-18(25)14-17/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.519 g/mol  logS: -5.02787  SlogP: 3.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540898  Sterimol/B1: 2.15427  Sterimol/B2: 4.00285  Sterimol/B3: 4.54438
  Sterimol/B4: 11.5839  Sterimol/L: 20.5101 
 
 Surface and Volume Properties
  Accessible surface: 793.302  Positive charged surface: 547.187  Negative charged surface: 246.116  Volume: 424.75
  Hydrophobic surface: 665.806  Hydrophilic surface: 127.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02534752
NIH-ZINC04374378