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NCID-ZINC05208885

 MMsINC code: MMs02449350
Type: Tautomer
Formula: C34H34N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C34H34N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5-12,15-22H,1-4,13-14,23-24H2,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.674 g/mol  logS: -9.4801  SlogP: 8.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014834  Sterimol/B1: 2.48229  Sterimol/B2: 3.13901  Sterimol/B3: 3.2457
  Sterimol/B4: 9.71836  Sterimol/L: 23.691 
 
 Surface and Volume Properties
  Accessible surface: 879.197  Positive charged surface: 552.803  Negative charged surface: 309.921  Volume: 518.5
  Hydrophobic surface: 793.877  Hydrophilic surface: 85.32
 
 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:


MMs02449349
NCID-ZINC05208885