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PUBCHEM-ZINC06117715

 MMsINC code: MMs03546737
Type: Neutral
Formula: C26H30N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCNc2c3c(ncc2)cccc3)cc1
InChI:   InChI=1/C26H30N4/c1(3-9-17-27-25-15-19-29-23-13-7-5-11-21(23)25)2-4-10-18-28-26-16-20-30-24-14-8-6-12-22(24)26/h5-8,11-16,19-20H,1-4,9-10,17-18H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.554 g/mol  logS: -5.78674  SlogP: 6.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00446656  Sterimol/B1: 2.36863  Sterimol/B2: 2.38702  Sterimol/B3: 2.99269
  Sterimol/B4: 7.35892  Sterimol/L: 25.7578 
 
 Surface and Volume Properties
  Accessible surface: 760.837  Positive charged surface: 522.996  Negative charged surface: 226.77  Volume: 424.375
  Hydrophobic surface: 699.08  Hydrophilic surface: 61.757
 
 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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Ions/Tautomers related molecules: no related molecules available.