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NCID-ZINC05368642

 MMsINC code: MMs02454963
Type: Neutral
Formula: C38H43N4+
SMILES:   [nH+]1c2c(cccc2CC)c(NCCCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c
1cccc2
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.79 g/mol  logS: -10.8071  SlogP: 9.49784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126167  Sterimol/B1: 1.969  Sterimol/B2: 4.87738  Sterimol/B3: 5.1495
  Sterimol/B4: 8.48423  Sterimol/L: 28.5187 
 
 Surface and Volume Properties
  Accessible surface: 990.414  Positive charged surface: 677.872  Negative charged surface: 295.629  Volume: 593.25
  Hydrophobic surface: 881.838  Hydrophilic surface: 108.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02454964
NCID-ZINC05368642