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PUBCHEM-ZINC06420514

 MMsINC code: MMs03722380
Type: Neutral
Formula: C20H27N3O2
SMILES:   Oc1nc(nc2c1cccc2)CC(CC(=O)NC1CCCCC1C)C
InChI:   InChI=1/C20H27N3O2/c1-13(12-19(24)22-16-9-5-3-7-14(16)2)11-18-21-17-10-6-4-8-15(17)20(25)23-18/h4,6,8,10,13-14,16H,3,5,7,9,11-12H2,1-2H3,(H,22,24)(H,21,23,25)/t13-,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.39497  SlogP: 3.59897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043614  Sterimol/B1: 2.44  Sterimol/B2: 3.06137  Sterimol/B3: 4.14181
  Sterimol/B4: 6.83942  Sterimol/L: 18.4093 
 
 Surface and Volume Properties
  Accessible surface: 627.135  Positive charged surface: 424.382  Negative charged surface: 196.79  Volume: 347.5
  Hydrophobic surface: 481.247  Hydrophilic surface: 145.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.