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PUBCHEM-ZINC04185165

 MMsINC code: MMs03096981
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.936 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: 0.0814556  Sterimol/B1: 2.18518  Sterimol/B2: 3.48035  Sterimol/B3: 5.42186
  Sterimol/B4: 9.93597  Sterimol/L: 20.4886 
 
 Surface and Volume Properties
  Accessible surface: 779.908  Positive charged surface: 521.945  Negative charged surface: 257.963  Volume: 460
  Hydrophobic surface: 672.268  Hydrophilic surface: 107.64
 
 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.