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NCID-ZINC05208887

 MMsINC code: MMs02449354
Type: Tautomer
Formula: C38H42N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C38H42N4/c1(3-5-7-17-27-39-37-29-19-9-13-23-33(29)41-34-24-14-10-20-30(34)37)2-4-6-8-18-28-40-38-31-21-11-15-25-35(31)42-36-26-16-12-22-32(36)38/h9-16,19-26H,1-8,17-18,27-28H2,(H,39,41)(H,40,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.782 g/mol  logS: -11.541  SlogP: 10.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110078  Sterimol/B1: 2.48289  Sterimol/B2: 3.19742  Sterimol/B3: 3.241
  Sterimol/B4: 9.72005  Sterimol/L: 28.5403 
 
 Surface and Volume Properties
  Accessible surface: 1001.2  Positive charged surface: 662.085  Negative charged surface: 322.643  Volume: 588.375
  Hydrophobic surface: 915.881  Hydrophilic surface: 85.319
 
 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:


MMs02449353
NCID-ZINC05208887