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ASINEX-ZINC00258219

 MMsINC code: MMs00101156
Type: Neutral
Formula: C16H24N2O2
SMILES:   O=C1N(CCCN(CC)CC)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C16H24N2O2/c1-3-17(4-2)8-5-9-18-15(19)13-11-6-7-12(10-11)14(13)16(18)20/h6-7,11-14H,3-5,8-10H2,1-2H3/t11-,12+,13+,14-

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Potential Energy
Epot(MMFF94)=39.0568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.29199  SlogP: 1.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103162  Sterimol/B1: 2.64252  Sterimol/B2: 2.76828  Sterimol/B3: 5.50095
  Sterimol/B4: 6.44435  Sterimol/L: 14.7015 
 
 Surface and Volume Properties
  Accessible surface: 528.338  Positive charged surface: 379.971  Negative charged surface: 148.367  Volume: 284.625
  Hydrophobic surface: 382.142  Hydrophilic surface: 146.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00101157
ASINEX-ZINC00258219