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CHEMBLOCK-ZINC04481601

 MMsINC code: MMs00553387
Type: Neutral
Formula: C20H26N2O2
SMILES:   Oc1ccccc1C(=O)N\N=C(\C=C\C1C(CCC=C1C)(C)C)/C
InChI:   InChI=1/C20H26N2O2/c1-14-8-7-13-20(3,4)17(14)12-11-15(2)21-22-19(24)16-9-5-6-10-18(16)23/h5-6,8-12,17,23H,7,13H2,1-4H3,(H,22,24)/b12-11+,21-15-/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -5.53152  SlogP: 4.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118446  Sterimol/B1: 2.27522  Sterimol/B2: 4.14108  Sterimol/B3: 6.3382
  Sterimol/B4: 7.38058  Sterimol/L: 16.5455 
 
 Surface and Volume Properties
  Accessible surface: 605.87  Positive charged surface: 381.831  Negative charged surface: 224.039  Volume: 338.75
  Hydrophobic surface: 459.861  Hydrophilic surface: 146.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.