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IBS-ZINC05249652

 MMsINC code: MMs01934943
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(C)c1ccc2c(cccc2)c1\C=C\C12NC(=O)CN1c1c(cc(cc1)C)C2(C)C
InChI:   InChI=1/C26H26N2O2/c1-17-9-11-22-21(15-17)25(2,3)26(27-24(29)16-28(22)26)14-13-20-19-8-6-5-7-18(19)10-12-23(20)30-4/h5-15H,16H2,1-4H3,(H,27,29)/b14-13+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.95297  SlogP: 4.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153754  Sterimol/B1: 3.1226  Sterimol/B2: 3.36989  Sterimol/B3: 5.6636
  Sterimol/B4: 9.37428  Sterimol/L: 14.0462 
 
 Surface and Volume Properties
  Accessible surface: 654.597  Positive charged surface: 415.048  Negative charged surface: 228.469  Volume: 398.75
  Hydrophobic surface: 550.953  Hydrophilic surface: 103.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.