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NCID-ZINC05437432

 MMsINC code: MMs02462013
Type: Neutral
Formula: C33H33N4+
SMILES:   [nH+]1c2c(cccc2)c(NCCCCCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C33H32N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4-11,14-21H,1-3,12-13,22-23H2,(H,34,36)(H,35,37)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.655 g/mol  logS: -8.94049  SlogP: 7.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160824  Sterimol/B1: 2.46166  Sterimol/B2: 3.07201  Sterimol/B3: 3.1119
  Sterimol/B4: 9.78746  Sterimol/L: 22.761 
 
 Surface and Volume Properties
  Accessible surface: 866.886  Positive charged surface: 548.638  Negative charged surface: 298.358  Volume: 508.125
  Hydrophobic surface: 772.495  Hydrophilic surface: 94.391
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02462014
NCID-ZINC05437432