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PUBCHEM-ZINC05997240

 MMsINC code: MMs03481235
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC)c1ccc(cc1)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-2-30-20-14-12-19(13-15-20)17-24(29)26-23(16-18-8-4-3-5-9-18)25-27-21-10-6-7-11-22(21)28-25/h3-15,23H,2,16-17H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.81886  SlogP: 4.69974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886959  Sterimol/B1: 3.18972  Sterimol/B2: 4.77628  Sterimol/B3: 7.69595
  Sterimol/B4: 8.22291  Sterimol/L: 16.1936 
 
 Surface and Volume Properties
  Accessible surface: 733.911  Positive charged surface: 455.888  Negative charged surface: 278.022  Volume: 400.75
  Hydrophobic surface: 641.69  Hydrophilic surface: 92.221
 
 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: no related molecules available.