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OTAVA-ZINC01917655

 MMsINC code: MMs02566944
Type: Neutral
Formula: C23H20N2O4
SMILES:   O(C(=O)\C=C\c1ccccc1)c1ccc(cc1OC)\C=C(\C(=O)NCC=C)/C#N
InChI:   InChI=1/C23H20N2O4/c1-3-13-25-23(27)19(16-24)14-18-9-11-20(21(15-18)28-2)29-22(26)12-10-17-7-5-4-6-8-17/h3-12,14-15H,1,13H2,2H3,(H,25,27)/b12-10+,19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.59028  SlogP: 3.52318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278622  Sterimol/B1: 2.19582  Sterimol/B2: 3.47498  Sterimol/B3: 4.26296
  Sterimol/B4: 8.03659  Sterimol/L: 23.7125 
 
 Surface and Volume Properties
  Accessible surface: 718.846  Positive charged surface: 410.142  Negative charged surface: 308.705  Volume: 380.25
  Hydrophobic surface: 521.707  Hydrophilic surface: 197.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.