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IBS-ZINC02262962

 MMsINC code: MMs01818076
Type: Neutral
Formula: C27H26FN3O4
SMILES:   Fc1ccc(N2C(=O)\C(=C\c3n(ccc3)CCOc3ccc(cc3)C(C)(C)C)\C(=O)NC2
=O)cc1
InChI:   InChI=1/C27H26FN3O4/c1-27(2,3)18-6-12-22(13-7-18)35-16-15-30-14-4-5-21(30)17-23-24(32)29-26(34)31(25(23)33)20-10-8-19(28)9-11-20/h4-14,17H,15-16H2,1-3H3,(H,29,32,34)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.52 g/mol  logS: -7.1784  SlogP: 4.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777385  Sterimol/B1: 3.81341  Sterimol/B2: 4.49019  Sterimol/B3: 5.0397
  Sterimol/B4: 10.6747  Sterimol/L: 18.3809 
 
 Surface and Volume Properties
  Accessible surface: 772.033  Positive charged surface: 446.91  Negative charged surface: 325.123  Volume: 445.875
  Hydrophobic surface: 588.341  Hydrophilic surface: 183.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.