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ASINEX-ZINC00921361

 MMsINC code: MMs00221294
Type: Neutral
Formula: C26H27FN4O3
SMILES:   Fc1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)C(=O)c1nccnc1
InChI:   InChI=1/C26H27FN4O3/c27-20-10-6-18(7-11-20)17-31(26(34)23-16-28-14-15-29-23)24(19-8-12-22(32)13-9-19)25(33)30-21-4-2-1-3-5-21/h6-16,21,24,32H,1-5,17H2,(H,30,33)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.525 g/mol  logS: -4.1742  SlogP: 4.5158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29546  Sterimol/B1: 3.22389  Sterimol/B2: 4.38503  Sterimol/B3: 6.42409
  Sterimol/B4: 10.1035  Sterimol/L: 14.2018 
 
 Surface and Volume Properties
  Accessible surface: 699.319  Positive charged surface: 471.328  Negative charged surface: 227.991  Volume: 436.375
  Hydrophobic surface: 583.823  Hydrophilic surface: 115.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.