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PUBCHEM-ZINC04185164

 MMsINC code: MMs03096980
Type: Neutral
Formula: C27H31FN4O4
SMILES:   Fc1ccccc1C(=O)N1CCC2(N(CN(CC(=O)NCC3OCCC3)C2=O)c2ccccc2)CC1
InChI:   InChI=1/C27H31FN4O4/c28-23-11-5-4-10-22(23)25(34)30-14-12-27(13-15-30)26(35)31(19-32(27)20-7-2-1-3-8-20)18-24(33)29-17-21-9-6-16-36-21/h1-5,7-8,10-11,21H,6,9,12-19H2,(H,29,33)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.567 g/mol  logS: -4.78264  SlogP: 2.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619242  Sterimol/B1: 2.34219  Sterimol/B2: 3.71396  Sterimol/B3: 4.73992
  Sterimol/B4: 11.3797  Sterimol/L: 21.0896 
 
 Surface and Volume Properties
  Accessible surface: 776.98  Positive charged surface: 518.671  Negative charged surface: 258.309  Volume: 460.5
  Hydrophobic surface: 670.953  Hydrophilic surface: 106.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.