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NCID-ZINC04529359

 MMsINC code: MMs02389841
Type: Neutral
Formula: C19H43N3O5
SMILES:   OC(CN(CC(O)C)CCN(CC(O)C)CCN(CC(O)C)CC(O)C)C
InChI:   InChI=1/C19H43N3O5/c1-15(23)10-20(6-8-21(11-16(2)24)12-17(3)25)7-9-22(13-18(4)26)14-19(5)27/h15-19,23-27H,6-14H2,1-5H3/t15-,16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=172.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.569 g/mol  logS: 0.09244  SlogP: -1.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807656  Sterimol/B1: 1.99066  Sterimol/B2: 3.82154  Sterimol/B3: 4.60153
  Sterimol/B4: 9.61716  Sterimol/L: 19.2214 
 
 Surface and Volume Properties
  Accessible surface: 717.421  Positive charged surface: 553.89  Negative charged surface: 163.53  Volume: 413.375
  Hydrophobic surface: 438.427  Hydrophilic surface: 278.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02389842
NCID-ZINC04529359