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NCID-ZINC05208884

 MMsINC code: MMs02449348
Type: Tautomer
Formula: C30H26N4
SMILES:   n1c2c(cccc2)c(NCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C30H26N4/c1-5-15-25-21(11-1)29(22-12-2-6-16-26(22)33-25)31-19-9-10-20-32-30-23-13-3-7-17-27(23)34-28-18-8-4-14-24(28)30/h1-8,11-18H,9-10,19-20H2,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.566 g/mol  logS: -8.04612  SlogP: 7.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193308  Sterimol/B1: 2.48217  Sterimol/B2: 2.94167  Sterimol/B3: 3.19604
  Sterimol/B4: 9.7175  Sterimol/L: 18.9476 
 
 Surface and Volume Properties
  Accessible surface: 756.889  Positive charged surface: 443.22  Negative charged surface: 297.196  Volume: 446.875
  Hydrophobic surface: 671.388  Hydrophilic surface: 85.501
 
 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:


MMs02449347
NCID-ZINC05208884