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NCID-ZINC05432472

 MMsINC code: MMs02461384
Type: Tautomer
Formula: C38H42N4
SMILES:   n1c2c(ccc(C)c2C)c(NCCCCCCCCNc2c3c(nc4c2cccc4)c(C)c(cc3)C)c2c
1cccc2
InChI:   InChI=1/C38H42N4/c1-25-19-21-31-35(27(25)3)41-33-17-11-9-15-29(33)37(31)39-23-13-7-5-6-8-14-24-40-38-30-16-10-12-18-34(30)42-36-28(4)26(2)20-22-32(36)38/h9-12,15-22H,5-8,13-14,23-24H2,1-4H3,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.782 g/mol  logS: -10.7489  SlogP: 10.1877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139827  Sterimol/B1: 3.32871  Sterimol/B2: 3.35427  Sterimol/B3: 3.36499
  Sterimol/B4: 10.6761  Sterimol/L: 26.2554 
 
 Surface and Volume Properties
  Accessible surface: 972.638  Positive charged surface: 630.791  Negative charged surface: 326.062  Volume: 587.25
  Hydrophobic surface: 901.045  Hydrophilic surface: 71.593
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02461383
NCID-ZINC05432472