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NCID-ZINC05923326

 MMsINC code: MMs02511523
Type: Neutral
Formula: C16H31N5O6
SMILES:   OC(=O)CN1CCN(CCNCCN(CCNCC1)CC(O)=O)CC(O)=O
InChI:   InChI=1/C16H31N5O6/c22-14(23)11-19-5-1-17-3-7-20(12-15(24)25)9-10-21(13-16(26)27)8-4-18-2-6-19/h17-18H,1-13H2,(H,22,23)(H,24,25)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.453 g/mol  logS: 1.04555  SlogP: -2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148225  Sterimol/B1: 2.43424  Sterimol/B2: 3.60167  Sterimol/B3: 4.56804
  Sterimol/B4: 9.09554  Sterimol/L: 16.1059 
 
 Surface and Volume Properties
  Accessible surface: 606.888  Positive charged surface: 461.65  Negative charged surface: 145.239  Volume: 362.375
  Hydrophobic surface: 291.385  Hydrophilic surface: 315.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.