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PUBCHEM-ZINC04158065

 MMsINC code: MMs03094926
Type: Neutral
Formula: C27H28FN3O
SMILES:   Fc1ccccc1C(CC(=O)NC(CCc1ccccc1)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C27H28FN3O/c1-19-14-15-31-25(18-29-26(31)16-19)23(22-10-6-7-11-24(22)28)17-27(32)30-20(2)12-13-21-8-4-3-5-9-21/h3-11,14-16,18,20,23H,12-13,17H2,1-2H3,(H,30,32)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.539 g/mol  logS: -5.48435  SlogP: 5.56927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10809  Sterimol/B1: 2.54771  Sterimol/B2: 4.08356  Sterimol/B3: 5.52216
  Sterimol/B4: 7.89149  Sterimol/L: 21.1161 
 
 Surface and Volume Properties
  Accessible surface: 747.748  Positive charged surface: 450.359  Negative charged surface: 297.389  Volume: 431.625
  Hydrophobic surface: 687.013  Hydrophilic surface: 60.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.