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PUBCHEM-ZINC06279688

 MMsINC code: MMs03654923
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(OC(C)C)=O)-c1ccccc1
InChI:   InChI=1/C23H21N3O3/c1-16(2)29-23(27)18(14-24)13-19-15-26(20-7-5-4-6-8-20)25-22(19)17-9-11-21(28-3)12-10-17/h4-13,15-16H,1-3H3/b18-13+

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Potential Energy
Epot(MMFF94)=109.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.91328  SlogP: 4.40648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423473  Sterimol/B1: 2.49073  Sterimol/B2: 4.64807  Sterimol/B3: 5.14865
  Sterimol/B4: 11.5181  Sterimol/L: 17.1333 
 
 Surface and Volume Properties
  Accessible surface: 694.154  Positive charged surface: 403.389  Negative charged surface: 290.765  Volume: 381.5
  Hydrophobic surface: 533.263  Hydrophilic surface: 160.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.