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PUBCHEM-ZINC05335573

 MMsINC code: MMs03243304
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(C(C(C(OC)n1nnc2c1cccc2)c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C24H25N3O2/c1-3-29-23(19-14-8-5-9-15-19)22(18-12-6-4-7-13-18)24(28-2)27-21-17-11-10-16-20(21)25-26-27/h4-17,22-24H,3H2,1-2H3/t22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.01572  SlogP: 5.3289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291414  Sterimol/B1: 2.13386  Sterimol/B2: 3.03861  Sterimol/B3: 7.1935
  Sterimol/B4: 8.60723  Sterimol/L: 14.9376 
 
 Surface and Volume Properties
  Accessible surface: 625.417  Positive charged surface: 402.358  Negative charged surface: 223.059  Volume: 390.875
  Hydrophobic surface: 549.515  Hydrophilic surface: 75.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.