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ASINEX-ZINC04718932

 MMsINC code: MMs00364802
Type: Neutral
Formula: C20H40N4O4
SMILES:   O1CCN(CCOCCN(CC1)C(=O)C(N)C(CC)C)C(=O)C(N)C(CC)C
InChI:   InChI=1/C20H40N4O4/c1-5-15(3)17(21)19(25)23-7-11-27-13-9-24(10-14-28-12-8-23)20(26)18(22)16(4)6-2/h15-18H,5-14,21-22H2,1-4H3/t15-,16+,17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.564 g/mol  logS: -2.03248  SlogP: 0.4372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124083  Sterimol/B1: 2.3342  Sterimol/B2: 4.21102  Sterimol/B3: 5.26906
  Sterimol/B4: 6.87303  Sterimol/L: 18.121 
 
 Surface and Volume Properties
  Accessible surface: 646.73  Positive charged surface: 496.558  Negative charged surface: 150.173  Volume: 413
  Hydrophobic surface: 448.698  Hydrophilic surface: 198.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00364803
ASINEX-ZINC04718932