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ASINEX-ZINC00906064

 MMsINC code: MMs00214972
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.196 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: 0.0892647  Sterimol/B1: 1.969  Sterimol/B2: 2.91956  Sterimol/B3: 5.01946
  Sterimol/B4: 15.8969  Sterimol/L: 19.4188 
 
 Surface and Volume Properties
  Accessible surface: 858.168  Positive charged surface: 534.102  Negative charged surface: 324.066  Volume: 519
  Hydrophobic surface: 735.445  Hydrophilic surface: 122.723
 
 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.