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PUBCHEM-ZINC03688934

 MMsINC code: MMs03042817
Type: Neutral
Formula: C26H26N2O2
SMILES:   OC(=O)c1c2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCCN)c(cc1)C
InChI:   InChI=1/C26H26N2O2/c1-17-10-15-22(26(29)30)23-21(9-5-6-16-27)25(28-24(17)23)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,10-15,28H,5-6,9,16,27H2,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.75614  SlogP: 5.78989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812965  Sterimol/B1: 2.07334  Sterimol/B2: 2.93151  Sterimol/B3: 4.27231
  Sterimol/B4: 12.2237  Sterimol/L: 18.0838 
 
 Surface and Volume Properties
  Accessible surface: 696.484  Positive charged surface: 419.924  Negative charged surface: 260.527  Volume: 403.5
  Hydrophobic surface: 548.487  Hydrophilic surface: 147.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.