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NCID-ZINC05208892

 MMsINC code: MMs02449358
Type: Tautomer
Formula: C42H50N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1c
ccc2
InChI:   InChI=1/C42H50N4/c1(3-5-7-9-11-21-31-43-41-33-23-13-17-27-37(33)45-38-28-18-14-24-34(38)41)2-4-6-8-10-12-22-32-44-42-35-25-15-19-29-39(35)46-40-30-20-16-26-36(40)42/h13-20,23-30H,1-12,21-22,31-32H2,(H,43,45)(H,44,46)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.89 g/mol  logS: -13.6019  SlogP: 12.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0083472  Sterimol/B1: 2.48363  Sterimol/B2: 3.16729  Sterimol/B3: 3.30647
  Sterimol/B4: 9.72164  Sterimol/L: 33.4434 
 
 Surface and Volume Properties
  Accessible surface: 1123.58  Positive charged surface: 772.292  Negative charged surface: 334.814  Volume: 659.125
  Hydrophobic surface: 1038.26  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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02449357
NCID-ZINC05208892