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PUBCHEM-ZINC04158277

 MMsINC code: MMs03095030
Type: Neutral
Formula: C25H28FN3O3
SMILES:   Fc1ccccc1C(CC(=O)N1CC(CCC1)C(OCC)=O)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H28FN3O3/c1-3-32-25(31)18-9-7-12-28(16-18)23(30)14-20(19-10-4-5-11-21(19)26)22-15-27-24-17(2)8-6-13-29(22)24/h4-6,8,10-11,13,15,18,20H,3,7,9,12,14,16H2,1-2H3/t18-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=70.1009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.515 g/mol  logS: -3.7508  SlogP: 4.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747894  Sterimol/B1: 4.49895  Sterimol/B2: 4.70553  Sterimol/B3: 5.10669
  Sterimol/B4: 5.85638  Sterimol/L: 21.3301 
 
 Surface and Volume Properties
  Accessible surface: 732.035  Positive charged surface: 481.841  Negative charged surface: 250.195  Volume: 418.5
  Hydrophobic surface: 645.255  Hydrophilic surface: 86.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.