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ASINEX-ZINC04974073

 MMsINC code: MMs00419409
Type: Neutral
Formula: C16H26N4O5
SMILES:   O1C(CO)C(O)C(O)C1N1C2C(N=C1N1CCCCC1)C(=O)NCC2
InChI:   InChI=1/C16H26N4O5/c21-8-10-12(22)13(23)15(25-10)20-9-4-5-17-14(24)11(9)18-16(20)19-6-2-1-3-7-19/h9-13,15,21-23H,1-8H2,(H,17,24)/t9-,10-,11+,12+,13+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -0.47788  SlogP: -2.16  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134581  Sterimol/B1: 3.22056  Sterimol/B2: 4.24801  Sterimol/B3: 4.43511
  Sterimol/B4: 7.5889  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 560.704  Positive charged surface: 452.195  Negative charged surface: 108.509  Volume: 320
  Hydrophobic surface: 344.4  Hydrophilic surface: 216.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.