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ASINEX-ZINC05000015

 MMsINC code: MMs00429034
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccc(cc1)CN1C(=O)c2c(N(CC(=O)N3CCCCC3C)C1=O)cccc2
InChI:   InChI=1/C23H24FN3O3/c1-16-6-4-5-13-25(16)21(28)15-26-20-8-3-2-7-19(20)22(29)27(23(26)30)14-17-9-11-18(24)12-10-17/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -4.93674  SlogP: 4.0755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121687  Sterimol/B1: 2.24912  Sterimol/B2: 5.96534  Sterimol/B3: 6.13094
  Sterimol/B4: 6.80591  Sterimol/L: 16.327 
 
 Surface and Volume Properties
  Accessible surface: 646.949  Positive charged surface: 410.64  Negative charged surface: 236.309  Volume: 379.75
  Hydrophobic surface: 565.741  Hydrophilic surface: 81.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.