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CHEMBLOCK-ZINC03139174

 MMsINC code: MMs00537042
Type: Neutral
Formula: C26H24N2O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccc1
InChI:   InChI=1/C26H24N2O2/c1-2-30-20-14-12-18(13-15-20)25-24-22(21-10-6-7-11-23(21)27-24)16-17-28(25)26(29)19-8-4-3-5-9-19/h3-15,25,27H,2,16-17H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.9651  SlogP: 5.44997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228555  Sterimol/B1: 2.47835  Sterimol/B2: 4.66197  Sterimol/B3: 4.78073
  Sterimol/B4: 11.1023  Sterimol/L: 16.147 
 
 Surface and Volume Properties
  Accessible surface: 667.527  Positive charged surface: 407.444  Negative charged surface: 254.607  Volume: 392.875
  Hydrophobic surface: 589.605  Hydrophilic surface: 77.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.