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AURORAFEINCHEMIE-ZINC02108801

 MMsINC code: MMs00450301
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(CCCCCC)c1ccccc1\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C26H32N2O2/c1-4-5-6-11-18-30-23-15-10-7-12-20(23)16-17-26-25(2,3)21-13-8-9-14-22(21)28(26)19-24(29)27-26/h7-10,12-17H,4-6,11,18-19H2,1-3H3,(H,27,29)/b17-16+/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.67581  SlogP: 5.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10588  Sterimol/B1: 3.05023  Sterimol/B2: 5.4242  Sterimol/B3: 5.57864
  Sterimol/B4: 9.64776  Sterimol/L: 18.1772 
 
 Surface and Volume Properties
  Accessible surface: 722.193  Positive charged surface: 479.561  Negative charged surface: 242.632  Volume: 422
  Hydrophobic surface: 590.471  Hydrophilic surface: 131.722
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.