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ACROSORGANICS-ZINC02170250

 MMsINC code: MMs00013174
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(CC)c1ccc(cc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C16H26N2O2/c1-4-18(5-2)13-7-12-17-16(19)14-8-10-15(11-9-14)20-6-3/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.66268  SlogP: 2.547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310217  Sterimol/B1: 2.28865  Sterimol/B2: 3.95178  Sterimol/B3: 5.01022
  Sterimol/B4: 5.75637  Sterimol/L: 18.5707 
 
 Surface and Volume Properties
  Accessible surface: 596.158  Positive charged surface: 430.773  Negative charged surface: 165.385  Volume: 299.875
  Hydrophobic surface: 478.067  Hydrophilic surface: 118.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00013175
ACROSORGANICS-ZINC02170250