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NCID-ZINC05217636

 MMsINC code: MMs02449960
Type: Neutral
Formula: C16H32N4O6
SMILES:   OC(=O)C(CNCCCCC(N)C(O)=O)CNCCCCC(N)C(O)=O
InChI:   InChI=1/C16H32N4O6/c17-12(15(23)24)5-1-3-7-19-9-11(14(21)22)10-20-8-4-2-6-13(18)16(25)26/h11-13,19-20H,1-10,17-18H2,(H,21,22)(H,23,24)(H,25,26)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=35.9164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.454 g/mol  logS: 0.53824  SlogP: -0.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199857  Sterimol/B1: 3.27994  Sterimol/B2: 3.4026  Sterimol/B3: 3.91932
  Sterimol/B4: 5.2901  Sterimol/L: 24.6492 
 
 Surface and Volume Properties
  Accessible surface: 724.41  Positive charged surface: 542.768  Negative charged surface: 181.641  Volume: 366.125
  Hydrophobic surface: 341.363  Hydrophilic surface: 383.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02449961
NCID-ZINC05217636