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ASINEX-ZINC00886037

 MMsINC code: MMs00207986
Type: Neutral
Formula: C31H31FN6O5
SMILES:   Fc1ccc(cc1)C(N(Cc1cc2OCOc2cc1)C(=O)Cn1nc(nn1)-c1ccc(OC)cc1)C
(=O)NC1CCCC1
InChI:   InChI=1/C31H31FN6O5/c1-41-25-13-9-22(10-14-25)30-34-36-38(35-30)18-28(39)37(17-20-6-15-26-27(16-20)43-19-42-26)29(21-7-11-23(32)12-8-21)31(40)33-24-4-2-3-5-24/h6-16,24,29H,2-5,17-19H2,1H3,(H,33,40)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.624 g/mol  logS: -6.94646  SlogP: 4.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102235  Sterimol/B1: 4.89589  Sterimol/B2: 5.29081  Sterimol/B3: 5.62096
  Sterimol/B4: 7.7146  Sterimol/L: 22.5115 
 
 Surface and Volume Properties
  Accessible surface: 884.196  Positive charged surface: 570.019  Negative charged surface: 314.177  Volume: 531.625
  Hydrophobic surface: 712.193  Hydrophilic surface: 172.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.