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IBS-ZINC02111599

 MMsINC code: MMs01787677
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1CCCC1CN1CC(=O)N2CCc3c([nH]c4c3cc(OC)cc4)C2(C)C1=O
InChI:   InChI=1/C21H25N3O4/c1-21-19-15(16-10-13(27-2)5-6-17(16)22-19)7-8-24(21)18(25)12-23(20(21)26)11-14-4-3-9-28-14/h5-6,10,14,22H,3-4,7-9,11-12H2,1-2H3/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.33974  SlogP: 2.10907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117966  Sterimol/B1: 2.33999  Sterimol/B2: 2.98704  Sterimol/B3: 5.81886
  Sterimol/B4: 8.32002  Sterimol/L: 16.2278 
 
 Surface and Volume Properties
  Accessible surface: 619.154  Positive charged surface: 468.716  Negative charged surface: 144.762  Volume: 362.125
  Hydrophobic surface: 526.649  Hydrophilic surface: 92.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.