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IBS-ZINC02229135

 MMsINC code: MMs01809647
Type: Neutral
Formula: C27H26FN3O4
SMILES:   Fc1ccc(N2C(=O)\C(=C\c3n(ccc3)CCOc3ccc(cc3)C(CC)C)\C(=O)NC2=O
)cc1
InChI:   InChI=1/C27H26FN3O4/c1-3-18(2)19-6-12-23(13-7-19)35-16-15-30-14-4-5-22(30)17-24-25(32)29-27(34)31(26(24)33)21-10-8-20(28)9-11-21/h4-14,17-18H,3,15-16H2,1-2H3,(H,29,32,34)/b24-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.52 g/mol  logS: -7.1784  SlogP: 5.1525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758188  Sterimol/B1: 3.17663  Sterimol/B2: 5.25988  Sterimol/B3: 5.73403
  Sterimol/B4: 10.5223  Sterimol/L: 18.117 
 
 Surface and Volume Properties
  Accessible surface: 774.382  Positive charged surface: 452.54  Negative charged surface: 321.843  Volume: 448.125
  Hydrophobic surface: 596.567  Hydrophilic surface: 177.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.