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PUBCHEM-ZINC04600321

 MMsINC code: MMs03140320
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCOc1ccc(cc1)\C=C(/C(=O)N)\C#N)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H24N2O3/c1-3-16(2)18-6-10-21(11-7-18)27-13-12-26-20-8-4-17(5-9-20)14-19(15-23)22(24)25/h4-11,14,16H,3,12-13H2,1-2H3,(H2,24,25)/b19-14-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -6.44446  SlogP: 4.05018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293699  Sterimol/B1: 2.666  Sterimol/B2: 2.96135  Sterimol/B3: 4.29402
  Sterimol/B4: 5.96189  Sterimol/L: 22.8495 
 
 Surface and Volume Properties
  Accessible surface: 689.838  Positive charged surface: 442.115  Negative charged surface: 247.724  Volume: 367.125
  Hydrophobic surface: 482.086  Hydrophilic surface: 207.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.