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PUBCHEM-ZINC04720370

 MMsINC code: MMs03163000
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(CC)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O2/c1-5-16(3)24-21(26)13-19(17-9-6-10-18(12-17)27-4)20-14-23-22-15(2)8-7-11-25(20)22/h6-12,14,16,19H,5,13H2,1-4H3,(H,24,26)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.42414  SlogP: 4.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14206  Sterimol/B1: 2.70993  Sterimol/B2: 3.53088  Sterimol/B3: 5.62326
  Sterimol/B4: 10.7896  Sterimol/L: 15.9415 
 
 Surface and Volume Properties
  Accessible surface: 667.583  Positive charged surface: 459.112  Negative charged surface: 208.47  Volume: 376.125
  Hydrophobic surface: 577.859  Hydrophilic surface: 89.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.