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NCID-ZINC05208897

 MMsINC code: MMs02449360
Type: Tautomer
Formula: C33H33N5
SMILES:   n1c2c(cccc2)c(NCCCCNCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C33H33N5/c1-5-16-28-24(12-1)32(25-13-2-6-17-29(25)37-28)35-22-10-9-20-34-21-11-23-36-33-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)33/h1-8,12-19,34H,9-11,20-23H2,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.662 g/mol  logS: -8.01483  SlogP: 7.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144672  Sterimol/B1: 2.56309  Sterimol/B2: 2.78568  Sterimol/B3: 3.59724
  Sterimol/B4: 9.64133  Sterimol/L: 23.6156 
 
 Surface and Volume Properties
  Accessible surface: 880.546  Positive charged surface: 554.418  Negative charged surface: 309.628  Volume: 511.875
  Hydrophobic surface: 777.07  Hydrophilic surface: 103.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02449359
NCID-ZINC05208897