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PUBCHEM-ZINC06074847

 MMsINC code: MMs03527563
Type: Neutral
Formula: C28H28FN5O4
SMILES:   Fc1ccc(N(C(C(=O)NC(C)(C)C)c2ccc(cc2)C(OC)=O)C(=O)Cn2nnc3c2cc
cc3)cc1
InChI:   InChI=1/C28H28FN5O4/c1-28(2,3)30-26(36)25(18-9-11-19(12-10-18)27(37)38-4)34(21-15-13-20(29)14-16-21)24(35)17-33-23-8-6-5-7-22(23)31-32-33/h5-16,25H,17H2,1-4H3,(H,30,36)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.561 g/mol  logS: -6.53992  SlogP: 4.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119114  Sterimol/B1: 3.41956  Sterimol/B2: 4.35079  Sterimol/B3: 4.38728
  Sterimol/B4: 10.5472  Sterimol/L: 19.4467 
 
 Surface and Volume Properties
  Accessible surface: 786.048  Positive charged surface: 474.886  Negative charged surface: 311.161  Volume: 476.25
  Hydrophobic surface: 608.831  Hydrophilic surface: 177.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.