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PUBCHEM-ZINC05422230

 MMsINC code: MMs03264677
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(N)CCCCCCc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C26H27N3O/c27-25(30)14-4-2-1-3-9-19-15-17-20(18-16-19)28-26-21-10-5-7-12-23(21)29-24-13-8-6-11-22(24)26/h5-8,10-13,15-18H,1-4,9,14H2,(H2,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -7.69681  SlogP: 6.10987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487073  Sterimol/B1: 2.99669  Sterimol/B2: 3.79691  Sterimol/B3: 4.70096
  Sterimol/B4: 9.26296  Sterimol/L: 21.2278 
 
 Surface and Volume Properties
  Accessible surface: 729.15  Positive charged surface: 471.265  Negative charged surface: 252.16  Volume: 406.875
  Hydrophobic surface: 580.176  Hydrophilic surface: 148.974
 
 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.