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PUBCHEM-ZINC04158076

 MMsINC code: MMs03094932
Type: Neutral
Formula: C28H30FN3O2
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1n2c(nc1)C(OCc1ccccc1)=CC=C2
InChI:   InChI=1/C28H30FN3O2/c1-19(2)20(3)31-27(33)16-24(22-11-7-12-23(29)15-22)25-17-30-28-26(13-8-14-32(25)28)34-18-21-9-5-4-6-10-21/h4-15,17,19-20,24H,16,18H2,1-3H3,(H,31,33)/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.565 g/mol  logS: -5.70787  SlogP: 6.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693086  Sterimol/B1: 2.41807  Sterimol/B2: 4.08499  Sterimol/B3: 6.1354
  Sterimol/B4: 9.40872  Sterimol/L: 21.6039 
 
 Surface and Volume Properties
  Accessible surface: 788.407  Positive charged surface: 475.298  Negative charged surface: 313.109  Volume: 457.125
  Hydrophobic surface: 678.604  Hydrophilic surface: 109.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.