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ASINEX-ZINC04769661

 MMsINC code: MMs00370196
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)CCCCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1
InChI:   InChI=1/C22H24N2O4/c25-20(26)14-8-3-9-15-23-22(28)19(16-17-10-4-1-5-11-17)24-21(27)18-12-6-2-7-13-18/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,23,28)(H,24,27)(H,25,26)/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.52592  SlogP: 3.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515997  Sterimol/B1: 2.49657  Sterimol/B2: 3.27789  Sterimol/B3: 4.26344
  Sterimol/B4: 10.5377  Sterimol/L: 19.827 
 
 Surface and Volume Properties
  Accessible surface: 695.499  Positive charged surface: 424.225  Negative charged surface: 271.274  Volume: 371.5
  Hydrophobic surface: 534.988  Hydrophilic surface: 160.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00370197
ASINEX-ZINC04769661