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PUBCHEM-ZINC00405882

 MMsINC code: MMs02677078
Type: Neutral
Formula: C17H20N2O2
SMILES:   OC1CCCCC1NC(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C17H20N2O2/c20-16-11-4-3-9-15(16)19-17(21)18-14-10-5-7-12-6-1-2-8-13(12)14/h1-2,5-8,10,15-16,20H,3-4,9,11H2,(H2,18,19,21)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -4.05945  SlogP: 3.2648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074426  Sterimol/B1: 3.11174  Sterimol/B2: 4.00182  Sterimol/B3: 4.16536
  Sterimol/B4: 6.92516  Sterimol/L: 14.9625 
 
 Surface and Volume Properties
  Accessible surface: 524.556  Positive charged surface: 335.582  Negative charged surface: 178.617  Volume: 282.125
  Hydrophobic surface: 443.118  Hydrophilic surface: 81.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.