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CHEMDIV-ZINC04787890

 MMsINC code: MMs00954502
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCC1(CCCC1)c1ccccc1)C
InChI:   InChI=1/C26H27N3O2/c1-28-16-20(22-19-12-6-7-13-21(19)29(2)23(22)25(28)31)24(30)27-17-26(14-8-9-15-26)18-10-4-3-5-11-18/h3-7,10-13,16H,8-9,14-15,17H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.50029  SlogP: 4.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11609  Sterimol/B1: 2.21616  Sterimol/B2: 3.32183  Sterimol/B3: 6.14495
  Sterimol/B4: 9.76229  Sterimol/L: 16.0258 
 
 Surface and Volume Properties
  Accessible surface: 682.645  Positive charged surface: 447.582  Negative charged surface: 229.582  Volume: 413
  Hydrophobic surface: 628.684  Hydrophilic surface: 53.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.