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PUBCHEM-ZINC06416232

 MMsINC code: MMs03717310
Type: Neutral
Formula: C25H29FN2O3
SMILES:   Fc1ccccc1C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)c1cc(ccc1C)C
InChI:   InChI=1/C25H29FN2O3/c1-5-27(6-2)13-14-28-22(18-9-7-8-10-20(18)26)21(24(30)25(28)31)23(29)19-15-16(3)11-12-17(19)4/h7-12,15,21-22H,5-6,13-14H2,1-4H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.516 g/mol  logS: -5.55607  SlogP: 3.83134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114782  Sterimol/B1: 3.64211  Sterimol/B2: 5.43479  Sterimol/B3: 6.04841
  Sterimol/B4: 6.95779  Sterimol/L: 17.5686 
 
 Surface and Volume Properties
  Accessible surface: 714.775  Positive charged surface: 433.445  Negative charged surface: 281.33  Volume: 417.375
  Hydrophobic surface: 591.996  Hydrophilic surface: 122.779
 
 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


MMs03717311
PUBCHEM-ZINC06416232