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ASINEX-ZINC04231144

 MMsINC code: MMs00320643
Type: Neutral
Formula: C23H22N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccccc1)C1CCCC1
InChI:   InChI=1/C23H22N2O4/c26-22-17(10-16-11-20-21(29-14-28-20)12-19(16)24-22)13-25(18-8-4-5-9-18)23(27)15-6-2-1-3-7-15/h1-3,6-7,10-12,18H,4-5,8-9,13-14H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.97028  SlogP: 3.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122497  Sterimol/B1: 2.55112  Sterimol/B2: 3.8369  Sterimol/B3: 3.98519
  Sterimol/B4: 10.2852  Sterimol/L: 15.1965 
 
 Surface and Volume Properties
  Accessible surface: 613.531  Positive charged surface: 423.149  Negative charged surface: 190.382  Volume: 365.125
  Hydrophobic surface: 505.998  Hydrophilic surface: 107.533
 
 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.