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PUBCHEM-ZINC02685565

 MMsINC code: MMs02909926
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)C(NC(=O)c1cc(nc2c1cccc2)C)CCC
InChI:   InChI=1/C16H18N2O3/c1-3-6-14(16(20)21)18-15(19)12-9-10(2)17-13-8-5-4-7-11(12)13/h4-5,7-9,14H,3,6H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.47298  SlogP: 2.52632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130974  Sterimol/B1: 2.50936  Sterimol/B2: 4.36992  Sterimol/B3: 6.1329
  Sterimol/B4: 6.2101  Sterimol/L: 14.4578 
 
 Surface and Volume Properties
  Accessible surface: 535.146  Positive charged surface: 327.027  Negative charged surface: 203.001  Volume: 277.375
  Hydrophobic surface: 387.054  Hydrophilic surface: 148.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02909927
PUBCHEM-ZINC02685565