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PUBCHEM-ZINC06387678

 MMsINC code: MMs03700890
Type: Neutral
Formula: C22H21N3O
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H21N3O/c1-2-26-15-8-10-19-17(13-15)16-11-12-23-22(21(16)25-19)20-9-7-14-5-3-4-6-18(14)24-20/h3-10,13,22-23,25H,2,11-12H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -4.63902  SlogP: 4.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862669  Sterimol/B1: 3.54013  Sterimol/B2: 3.68787  Sterimol/B3: 4.24112
  Sterimol/B4: 7.34264  Sterimol/L: 17.5834 
 
 Surface and Volume Properties
  Accessible surface: 626.843  Positive charged surface: 407.688  Negative charged surface: 207.936  Volume: 338.5
  Hydrophobic surface: 550.573  Hydrophilic surface: 76.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03700891
PUBCHEM-ZINC06387678