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NCID-ZINC01570581

 MMsINC code: MMs02230891
Type: Tautomer
Formula: C28H36N6
SMILES:   n1c2c(ccc(N(C)C)c2)c(NCCCCCCNc2c3c(ncc2)cc(N(C)C)cc3)cc1
InChI:   InChI=1/C28H36N6/c1-33(2)21-9-11-23-25(13-17-31-27(23)19-21)29-15-7-5-6-8-16-30-26-14-18-32-28-20-22(34(3)4)10-12-24(26)28/h9-14,17-20H,5-8,15-16H2,1-4H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.638 g/mol  logS: -4.61112  SlogP: 5.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00386267  Sterimol/B1: 2.50895  Sterimol/B2: 2.51398  Sterimol/B3: 3.6339
  Sterimol/B4: 8.32088  Sterimol/L: 28.2395 
 
 Surface and Volume Properties
  Accessible surface: 847.057  Positive charged surface: 678.431  Negative charged surface: 158.006  Volume: 485.5
  Hydrophobic surface: 782.986  Hydrophilic surface: 64.071
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02230890
NCID-ZINC01570581