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PUBCHEM-ZINC04157308

 MMsINC code: MMs03094606
Type: Neutral
Formula: C29H32FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)N(CCC)CCC)c1n2c(nc1)C(OCc1ccccc1)=CC=C2
InChI:   InChI=1/C29H32FN3O2/c1-3-15-32(16-4-2)28(34)19-25(23-12-8-13-24(30)18-23)26-20-31-29-27(14-9-17-33(26)29)35-21-22-10-6-5-7-11-22/h5-14,17-18,20,25H,3-4,15-16,19,21H2,1-2H3/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.592 g/mol  logS: -5.60188  SlogP: 6.5012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728609  Sterimol/B1: 5.07617  Sterimol/B2: 5.13131  Sterimol/B3: 6.38555
  Sterimol/B4: 7.18746  Sterimol/L: 21.504 
 
 Surface and Volume Properties
  Accessible surface: 822.839  Positive charged surface: 508.716  Negative charged surface: 314.123  Volume: 476.75
  Hydrophobic surface: 734.133  Hydrophilic surface: 88.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.