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ASINEX-ZINC01157645

 MMsINC code: MMs00229690
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-5-7-18(8-6-16)22-21(23(28)19-9-11-20(31-2)12-10-19)24(29)25(30)27(22)15-17-4-3-13-26-14-17/h3-14,22,29H,15H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.53902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136693  Sterimol/B1: 2.11679  Sterimol/B2: 4.22101  Sterimol/B3: 4.44743
  Sterimol/B4: 9.66134  Sterimol/L: 17.3985 
 
 Surface and Volume Properties
  Accessible surface: 651.282  Positive charged surface: 429.904  Negative charged surface: 221.377  Volume: 395.5
  Hydrophobic surface: 519.725  Hydrophilic surface: 131.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00229691
ASINEX-ZINC01157645


MMs00229694
ASINEX-ZINC01157645


MMs00229692
ASINEX-ZINC01157645


MMs00229693
ASINEX-ZINC01157645