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NIH-ZINC05686226

 MMsINC code: MMs02536896
Type: Neutral
Formula: C14H26N2O
SMILES:   O=C1NCCCCC1NC1CCC(CC1)CC
InChI:   InChI=1/C14H26N2O/c1-2-11-6-8-12(9-7-11)16-13-5-3-4-10-15-14(13)17/h11-13,16H,2-10H2,1H3,(H,15,17)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=52.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.375 g/mol  logS: -2.78578  SlogP: 2.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102337  Sterimol/B1: 3.02009  Sterimol/B2: 3.48658  Sterimol/B3: 4.53973
  Sterimol/B4: 4.89391  Sterimol/L: 14.474 
 
 Surface and Volume Properties
  Accessible surface: 474.108  Positive charged surface: 365.296  Negative charged surface: 108.812  Volume: 257.75
  Hydrophobic surface: 382.996  Hydrophilic surface: 91.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02536897
NIH-ZINC05686226