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ASINEX-ZINC00824685

 MMsINC code: MMs00182390
Type: Neutral
Formula: C27H27FN2O3
SMILES:   Fc1ccc(OCC(=O)N(C2CC(N(c3c2cccc3)C(=O)CC)C)c2ccccc2)cc1
InChI:   InChI=1/C27H27FN2O3/c1-3-26(31)29-19(2)17-25(23-11-7-8-12-24(23)29)30(21-9-5-4-6-10-21)27(32)18-33-22-15-13-20(28)14-16-22/h4-16,19,25H,3,17-18H2,1-2H3/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.522 g/mol  logS: -6.37163  SlogP: 5.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184162  Sterimol/B1: 2.63481  Sterimol/B2: 4.79571  Sterimol/B3: 6.44055
  Sterimol/B4: 6.86966  Sterimol/L: 18.3333 
 
 Surface and Volume Properties
  Accessible surface: 688.883  Positive charged surface: 391.49  Negative charged surface: 297.393  Volume: 422
  Hydrophobic surface: 598.627  Hydrophilic surface: 90.256
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.