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PUBCHEM-ZINC06419891

 MMsINC code: MMs03721385
Type: Neutral
Formula: C23H24F2N2O3
SMILES:   Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C23H24F2N2O3/c1-3-26(4-2)13-14-27-20(17-7-5-6-8-18(17)25)19(22(29)23(27)30)21(28)15-9-11-16(24)12-10-15/h5-12,19-20H,3-4,13-14H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.452 g/mol  logS: -4.90321  SlogP: 3.3536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162662  Sterimol/B1: 3.98098  Sterimol/B2: 5.04394  Sterimol/B3: 5.57537
  Sterimol/B4: 5.86466  Sterimol/L: 16.9193 
 
 Surface and Volume Properties
  Accessible surface: 646.528  Positive charged surface: 380.912  Negative charged surface: 265.616  Volume: 387.25
  Hydrophobic surface: 503.813  Hydrophilic surface: 142.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03721386
PUBCHEM-ZINC06419891