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ASINEX-ZINC00906065

 MMsINC code: MMs00214973
Type: Neutral
Formula: C31H32FN5O4
SMILES:   Fc1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(OC)=O)C(=O)Cn1nnc
2c1cccc2
InChI:   InChI=1/C31H32FN5O4/c1-41-31(40)23-15-13-22(14-16-23)29(30(39)33-25-7-3-2-4-8-25)36(19-21-11-17-24(32)18-12-21)28(38)20-37-27-10-6-5-9-26(27)34-35-37/h5-6,9-18,25,29H,2-4,7-8,19-20H2,1H3,(H,33,39)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.626 g/mol  logS: -6.97347  SlogP: 5.2043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694573  Sterimol/B1: 2.33322  Sterimol/B2: 2.85136  Sterimol/B3: 4.80104
  Sterimol/B4: 13.5564  Sterimol/L: 18.8869 
 
 Surface and Volume Properties
  Accessible surface: 837.336  Positive charged surface: 508.02  Negative charged surface: 329.315  Volume: 518.75
  Hydrophobic surface: 698.298  Hydrophilic surface: 139.038
 
 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.