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ASINEX-ZINC04504699

 MMsINC code: MMs00345135
Type: Neutral
Formula: C16H24N2O2
SMILES:   OC1CN(CCC1c1ccccc1)CC(=O)NC(C)C
InChI:   InChI=1/C16H24N2O2/c1-12(2)17-16(20)11-18-9-8-14(15(19)10-18)13-6-4-3-5-7-13/h3-7,12,14-15,19H,8-11H2,1-2H3,(H,17,20)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.16742  SlogP: 1.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701978  Sterimol/B1: 2.4498  Sterimol/B2: 3.88802  Sterimol/B3: 4.22226
  Sterimol/B4: 4.33752  Sterimol/L: 17.0999 
 
 Surface and Volume Properties
  Accessible surface: 553.039  Positive charged surface: 395.843  Negative charged surface: 157.196  Volume: 288.5
  Hydrophobic surface: 434.189  Hydrophilic surface: 118.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00345136
ASINEX-ZINC04504699