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ASINEX-ZINC00921440

 MMsINC code: MMs00221356
Type: Neutral
Formula: C27H27F3N4O3
SMILES:   FC(F)(F)c1cc(N(C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)C(=O)c2nccnc2)c
cc1
InChI:   InChI=1/C27H27F3N4O3/c1-37-22-12-10-18(11-13-22)24(25(35)33-20-7-3-2-4-8-20)34(26(36)23-17-31-14-15-32-23)21-9-5-6-19(16-21)27(28,29)30/h5-6,9-17,20,24H,2-4,7-8H2,1H3,(H,33,35)/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.532 g/mol  logS: -5.40406  SlogP: 5.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217208  Sterimol/B1: 2.56581  Sterimol/B2: 4.85367  Sterimol/B3: 5.3136
  Sterimol/B4: 11.5846  Sterimol/L: 16.5275 
 
 Surface and Volume Properties
  Accessible surface: 732.997  Positive charged surface: 507.504  Negative charged surface: 225.493  Volume: 460.25
  Hydrophobic surface: 568.678  Hydrophilic surface: 164.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.