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PUBCHEM-ZINC06095778

 MMsINC code: MMs03541854
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(NCCCCCCNc1c2c(nc3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C26H27N3O/c30-26(20-12-4-3-5-13-20)28-19-11-2-1-10-18-27-25-21-14-6-8-16-23(21)29-24-17-9-7-15-22(24)25/h3-9,12-17H,1-2,10-11,18-19H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -6.36411  SlogP: 5.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428427  Sterimol/B1: 3.09036  Sterimol/B2: 5.38172  Sterimol/B3: 5.79532
  Sterimol/B4: 6.29846  Sterimol/L: 21.899 
 
 Surface and Volume Properties
  Accessible surface: 742.409  Positive charged surface: 456.786  Negative charged surface: 277.041  Volume: 411.25
  Hydrophobic surface: 656.515  Hydrophilic surface: 85.894
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.