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PUBCHEM-ZINC05939925

 MMsINC code: MMs03453716
Type: Neutral
Formula: C22H23N3O3
SMILES:   OC1CCc2c3c(c4c5c(n(c4c2CC1)CCCN)cccc5)C(=O)NC3=O
InChI:   InChI=1/C22H23N3O3/c23-10-3-11-25-16-5-2-1-4-15(16)17-19-18(21(27)24-22(19)28)13-8-6-12(26)7-9-14(13)20(17)25/h1-2,4-5,12,26H,3,6-11,23H2,(H,24,27,28)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.38434  SlogP: 2.53294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783145  Sterimol/B1: 3.32158  Sterimol/B2: 3.45753  Sterimol/B3: 6.22709
  Sterimol/B4: 8.02895  Sterimol/L: 14.5858 
 
 Surface and Volume Properties
  Accessible surface: 572.477  Positive charged surface: 376.45  Negative charged surface: 184.92  Volume: 350.875
  Hydrophobic surface: 350.15  Hydrophilic surface: 222.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03453717
PUBCHEM-ZINC05939925