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ASINEX-ZINC00625948

 MMsINC code: MMs00142498
Type: Neutral
Formula: C25H20N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C25H20N2O5/c1-32-25(31)17-11-13-18(14-12-17)26-22(28)21(15-16-7-3-2-4-8-16)27-23(29)19-9-5-6-10-20(19)24(27)30/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.444 g/mol  logS: -6.14226  SlogP: 3.31917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482686  Sterimol/B1: 3.13754  Sterimol/B2: 4.66561  Sterimol/B3: 6.03923
  Sterimol/B4: 6.73039  Sterimol/L: 18.8045 
 
 Surface and Volume Properties
  Accessible surface: 696.485  Positive charged surface: 398.411  Negative charged surface: 298.074  Volume: 398
  Hydrophobic surface: 575.357  Hydrophilic surface: 121.128
 
 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.