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CHEMBRIDGE-ZINC02912297

 MMsINC code: MMs00740811
Type: Neutral
Formula: C21H28N2O2
SMILES:   Oc1ccccc1C(=O)N\N=C\C(C=C=C(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C21H28N2O2/c1-16(2)9-8-10-17(3)13-14-21(4,5)15-22-23-20(25)18-11-6-7-12-19(18)24/h6-7,9,11-12,14-15,24H,8,10H2,1-5H3,(H,23,25)/b22-15+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -4.90505  SlogP: 4.9818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882966  Sterimol/B1: 2.85941  Sterimol/B2: 3.42739  Sterimol/B3: 5.90945
  Sterimol/B4: 7.09675  Sterimol/L: 20.4617 
 
 Surface and Volume Properties
  Accessible surface: 675.317  Positive charged surface: 433.308  Negative charged surface: 242.009  Volume: 366.5
  Hydrophobic surface: 522.528  Hydrophilic surface: 152.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.