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CHEMBLOCK-ZINC03616682

 MMsINC code: MMs00537927
Type: Neutral
Formula: C26H30N2O2
SMILES:   OC(C(=O)NNC(CC)c1cc(ccc1)C)(c1cc(ccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C26H30N2O2/c1-5-24(21-12-6-9-18(2)15-21)27-28-25(29)26(30,22-13-7-10-19(3)16-22)23-14-8-11-20(4)17-23/h6-17,24,27,30H,5H2,1-4H3,(H,28,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -6.5123  SlogP: 5.02686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129084  Sterimol/B1: 3.0253  Sterimol/B2: 3.80988  Sterimol/B3: 4.47847
  Sterimol/B4: 9.78182  Sterimol/L: 16.5153 
 
 Surface and Volume Properties
  Accessible surface: 723.21  Positive charged surface: 444  Negative charged surface: 279.21  Volume: 420.875
  Hydrophobic surface: 651.897  Hydrophilic surface: 71.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.