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NCID-ZINC05368642

 MMsINC code: MMs02454964
Type: Tautomer
Formula: C38H42N4
SMILES:   n1c2c(cccc2CC)c(NCCCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1ccc
c2
InChI:   InChI=1/C38H42N4/c1-3-27-17-15-21-31-35(27)41-33-23-11-9-19-29(33)37(31)39-25-13-7-5-6-8-14-26-40-38-30-20-10-12-24-34(30)42-36-28(4-2)18-16-22-32(36)38/h9-12,15-24H,3-8,13-14,25-26H2,1-2H3,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.782 g/mol  logS: -10.8315  SlogP: 10.0787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132189  Sterimol/B1: 3.25863  Sterimol/B2: 3.35653  Sterimol/B3: 4.20267
  Sterimol/B4: 7.99382  Sterimol/L: 28.5944 
 
 Surface and Volume Properties
  Accessible surface: 978.259  Positive charged surface: 652.681  Negative charged surface: 310.225  Volume: 584.375
  Hydrophobic surface: 873.189  Hydrophilic surface: 105.07
 
 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:


MMs02454963
NCID-ZINC05368642