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NCID-ZINC05368640

 MMsINC code: MMs02454962
Type: Tautomer
Formula: C32H30N4
SMILES:   n1c2c(cccc2CC)c(NCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1cccc2
InChI:   InChI=1/C32H30N4/c1-3-21-11-9-15-25-29(21)35-27-17-7-5-13-23(27)31(25)33-19-20-34-32-24-14-6-8-18-28(24)36-30-22(4-2)12-10-16-26(30)32/h5-18H,3-4,19-20H2,1-2H3,(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.62 g/mol  logS: -8.99396  SlogP: 7.73814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182502  Sterimol/B1: 2.47875  Sterimol/B2: 3.36163  Sterimol/B3: 4.1657
  Sterimol/B4: 8.0181  Sterimol/L: 21.3337 
 
 Surface and Volume Properties
  Accessible surface: 794.117  Positive charged surface: 485.127  Negative charged surface: 291.545  Volume: 482.375
  Hydrophobic surface: 685.943  Hydrophilic surface: 108.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02454961
NCID-ZINC05368640