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CHEMBLOCK-ZINC00713581

 MMsINC code: MMs00507604
Type: Neutral
Formula: C26H26N2O
SMILES:   O=C(Nc1cc2c3N(CCC2c2ccccc2)CCC(c3c1)c1ccccc1)C
InChI:   InChI=1/C26H26N2O/c1-18(29)27-21-16-24-22(19-8-4-2-5-9-19)12-14-28-15-13-23(25(17-21)26(24)28)20-10-6-3-7-11-20/h2-11,16-17,22-23H,12-15H2,1H3,(H,27,29)/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -5.57794  SlogP: 5.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145221  Sterimol/B1: 1.969  Sterimol/B2: 3.56847  Sterimol/B3: 4.8362
  Sterimol/B4: 10.7853  Sterimol/L: 16.2086 
 
 Surface and Volume Properties
  Accessible surface: 649.215  Positive charged surface: 428.624  Negative charged surface: 220.591  Volume: 388.5
  Hydrophobic surface: 583.176  Hydrophilic surface: 66.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.