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ENAMINE-ZINC06851895

 MMsINC code: MMs01706596
Type: Neutral
Formula: C23H21N3O5
SMILES:   o1nc(cc1C(OCC(=O)N1N=C(CC1c1ccc(OC)cc1)c1ccccc1)=O)C
InChI:   InChI=1/C23H21N3O5/c1-15-12-21(31-25-15)23(28)30-14-22(27)26-20(17-8-10-18(29-2)11-9-17)13-19(24-26)16-6-4-3-5-7-16/h3-12,20H,13-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.10083  SlogP: 3.62182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867365  Sterimol/B1: 3.83465  Sterimol/B2: 4.60905  Sterimol/B3: 6.08682
  Sterimol/B4: 9.0477  Sterimol/L: 19.1667 
 
 Surface and Volume Properties
  Accessible surface: 725.938  Positive charged surface: 439.316  Negative charged surface: 286.622  Volume: 391.625
  Hydrophobic surface: 606.625  Hydrophilic surface: 119.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.