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CHEMDIV-ZINC06901338

 MMsINC code: MMs01059239
Type: Neutral
Formula: C26H26N2O3
SMILES:   o1c(ccc1C)CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C26H26N2O3/c1-4-19-7-9-20(10-8-19)16-28-24-13-17(2)5-12-22(24)23(25(28)26(29)30)15-27-14-21-11-6-18(3)31-21/h4-13,27H,1,14-16H2,2-3H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.60298  SlogP: 6.32964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598838  Sterimol/B1: 2.29561  Sterimol/B2: 3.62149  Sterimol/B3: 4.23724
  Sterimol/B4: 10.128  Sterimol/L: 20.9518 
 
 Surface and Volume Properties
  Accessible surface: 727.115  Positive charged surface: 426.548  Negative charged surface: 296.641  Volume: 416.5
  Hydrophobic surface: 577.645  Hydrophilic surface: 149.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.