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PUBCHEM-ZINC04689139

 MMsINC code: MMs03156961
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(Nc1ccccc1C)C1(N(C(=O)c2cccnc2)c2ccccc2)CCCCC1
InChI:   InChI=1/C26H27N3O2/c1-20-11-6-7-15-23(20)28-25(31)26(16-8-3-9-17-26)29(22-13-4-2-5-14-22)24(30)21-12-10-18-27-19-21/h2,4-7,10-15,18-19H,3,8-9,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.61878  SlogP: 5.37842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377765  Sterimol/B1: 3.61624  Sterimol/B2: 5.20907  Sterimol/B3: 7.00334
  Sterimol/B4: 7.36695  Sterimol/L: 14.5188 
 
 Surface and Volume Properties
  Accessible surface: 629.324  Positive charged surface: 403.356  Negative charged surface: 225.969  Volume: 403.625
  Hydrophobic surface: 589.828  Hydrophilic surface: 39.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.