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PUBCHEM-ZINC03764834

 MMsINC code: MMs03074386
Type: Neutral
Formula: C28H31FN2O2
SMILES:   Fc1ccccc1C(=O)N(C(C(=O)Nc1c(cccc1C)CC)c1ccccc1)CC(C)C
InChI:   InChI=1/C28H31FN2O2/c1-5-21-15-11-12-20(4)25(21)30-27(32)26(22-13-7-6-8-14-22)31(18-19(2)3)28(33)23-16-9-10-17-24(23)29/h6-17,19,26H,5,18H2,1-4H3,(H,30,32)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.566 g/mol  logS: -7.05124  SlogP: 6.27019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.40095  Sterimol/B1: 2.21877  Sterimol/B2: 2.69555  Sterimol/B3: 8.90719
  Sterimol/B4: 9.18478  Sterimol/L: 15.4258 
 
 Surface and Volume Properties
  Accessible surface: 687.763  Positive charged surface: 401.501  Negative charged surface: 286.262  Volume: 442.375
  Hydrophobic surface: 613.834  Hydrophilic surface: 73.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.