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ASINEX-ZINC00800638

 MMsINC code: MMs00169975
Type: Neutral
Formula: C17H24N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(CC)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H24N2O2/c1-4-12(3)18-17(21)14-10-16(20)19(11-14)15-8-6-13(5-2)7-9-15/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,18,21)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.28612  SlogP: 2.51657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494093  Sterimol/B1: 2.75526  Sterimol/B2: 2.98435  Sterimol/B3: 4.46834
  Sterimol/B4: 5.39283  Sterimol/L: 18.2433 
 
 Surface and Volume Properties
  Accessible surface: 569.244  Positive charged surface: 382.306  Negative charged surface: 186.939  Volume: 303.5
  Hydrophobic surface: 436.344  Hydrophilic surface: 132.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.