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PUBCHEM-ZINC06204173

 MMsINC code: MMs03611775
Type: Neutral
Formula: C17H26N2O2
SMILES:   OC(=O)C1CCCN(C1)C(CCCC)c1ncccc1C
InChI:   InChI=1/C17H26N2O2/c1-3-4-9-15(16-13(2)7-5-10-18-16)19-11-6-8-14(12-19)17(20)21/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.1757  SlogP: 3.51342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139609  Sterimol/B1: 3.61954  Sterimol/B2: 4.24114  Sterimol/B3: 4.33902
  Sterimol/B4: 7.55764  Sterimol/L: 15.0847 
 
 Surface and Volume Properties
  Accessible surface: 555.223  Positive charged surface: 407.079  Negative charged surface: 148.144  Volume: 302.25
  Hydrophobic surface: 436.657  Hydrophilic surface: 118.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.