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CHEMBRIDGE-ZINC02994902

 MMsINC code: MMs00748153
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(Cc1ccc(cc1)C#N)c1ccc(cc1OC)\C=C(/C(=O)NCCCOC)\C#N
InChI:   InChI=1/C23H23N3O4/c1-28-11-3-10-26-23(27)20(15-25)12-19-8-9-21(22(13-19)29-2)30-16-18-6-4-17(14-24)5-7-18/h4-9,12-13H,3,10-11,16H2,1-2H3,(H,26,27)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.98779  SlogP: 3.47197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020462  Sterimol/B1: 2.3556  Sterimol/B2: 3.44267  Sterimol/B3: 3.93281
  Sterimol/B4: 7.88224  Sterimol/L: 25.7622 
 
 Surface and Volume Properties
  Accessible surface: 758.087  Positive charged surface: 508.717  Negative charged surface: 249.37  Volume: 395.125
  Hydrophobic surface: 555.86  Hydrophilic surface: 202.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.