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PUBCHEM-ZINC05552613

 MMsINC code: MMs03305115
Type: Neutral
Formula: C16H33N3O3
SMILES:   O(CCCC)C(=O)N1CCN(CC1)CC(O)CN(CC)CC
InChI:   InChI=1/C16H33N3O3/c1-4-7-12-22-16(21)19-10-8-18(9-11-19)14-15(20)13-17(5-2)6-3/h15,20H,4-14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.458 g/mol  logS: -1.17464  SlogP: 1.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025732  Sterimol/B1: 2.82039  Sterimol/B2: 3.15657  Sterimol/B3: 3.80445
  Sterimol/B4: 5.63165  Sterimol/L: 20.7924 
 
 Surface and Volume Properties
  Accessible surface: 649.389  Positive charged surface: 532.884  Negative charged surface: 116.505  Volume: 338
  Hydrophobic surface: 510.013  Hydrophilic surface: 139.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03305116
PUBCHEM-ZINC05552613