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PUBCHEM-ZINC06080222

 MMsINC code: MMs03532883
Type: Neutral
Formula: C20H25N3O3
SMILES:   O1CCCC1CNC(=O)C1CCCCC1c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C20H25N3O3/c24-19(21-12-13-6-5-11-26-13)15-8-2-1-7-14(15)18-22-17-10-4-3-9-16(17)20(25)23-18/h3-4,9-10,13-15H,1-2,5-8,11-12H2,(H,21,24)(H,22,23,25)/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -4.03203  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13289  Sterimol/B1: 2.44011  Sterimol/B2: 4.23471  Sterimol/B3: 4.71832
  Sterimol/B4: 10.7823  Sterimol/L: 14.8769 
 
 Surface and Volume Properties
  Accessible surface: 636.707  Positive charged surface: 460.83  Negative charged surface: 170.342  Volume: 343.125
  Hydrophobic surface: 531.249  Hydrophilic surface: 105.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.