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PUBCHEM-ZINC06344955

 MMsINC code: MMs03678480
Type: Neutral
Formula: C16H20N4O4
SMILES:   O=C1NC(CN1)C(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO
InChI:   InChI=1/C16H20N4O4/c21-9-13(18-14(22)12-7-17-16(24)19-12)15(23)20-6-5-10-3-1-2-4-11(10)8-20/h1-4,12-13,21H,5-9H2,(H,18,22)(H2,17,19,24)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.36 g/mol  logS: -1.74155  SlogP: -1.00383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098946  Sterimol/B1: 2.94324  Sterimol/B2: 3.20218  Sterimol/B3: 5.34976
  Sterimol/B4: 6.04377  Sterimol/L: 16.7802 
 
 Surface and Volume Properties
  Accessible surface: 570.996  Positive charged surface: 384.987  Negative charged surface: 186.009  Volume: 304.125
  Hydrophobic surface: 345.614  Hydrophilic surface: 225.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.