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NCID-ZINC01671023

 MMsINC code: MMs02307019
Type: Neutral
Formula: C12H27N3O3
SMILES:   OCCN1CCN(CC1)CCN(CCO)CCO
InChI:   InChI=1/C12H27N3O3/c16-10-7-14-4-1-13(2-5-14)3-6-15(8-11-17)9-12-18/h16-18H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.366 g/mol  logS: 1.17457  SlogP: -2.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107814  Sterimol/B1: 2.40755  Sterimol/B2: 4.36089  Sterimol/B3: 4.39019
  Sterimol/B4: 5.29753  Sterimol/L: 14.7121 
 
 Surface and Volume Properties
  Accessible surface: 534.221  Positive charged surface: 486.728  Negative charged surface: 47.4929  Volume: 269
  Hydrophobic surface: 386.918  Hydrophilic surface: 147.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02307020
NCID-ZINC01671023