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NCID-ZINC01592610

 MMsINC code: MMs02247083
Type: Neutral
Formula: C28H26FN3O4
SMILES:   FCCN(C(OCc1ccccc1)=O)C1=CN(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C28H26FN3O4/c29-16-17-31(28(35)36-21-24-14-8-3-9-15-24)25-20-30(18-22-10-4-1-5-11-22)27(34)32(26(25)33)19-23-12-6-2-7-13-23/h1-15,20H,16-19,21H2

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Potential Energy
Epot(MMFF94)=85.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.531 g/mol  logS: -6.03741  SlogP: 5.8999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0920596  Sterimol/B1: 2.38514  Sterimol/B2: 4.31432  Sterimol/B3: 4.45494
  Sterimol/B4: 13.1893  Sterimol/L: 18.0155 
 
 Surface and Volume Properties
  Accessible surface: 793.227  Positive charged surface: 466.767  Negative charged surface: 326.46  Volume: 463.625
  Hydrophobic surface: 672.582  Hydrophilic surface: 120.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.