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ASINEX-ZINC04892231

 MMsINC code: MMs00396266
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-18-7-9-20(10-8-18)22(27)25-21(17-19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-29-16-14-26/h2-10,17H,11-16H2,1H3,(H,24,28)(H,25,27)/b21-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.70614  SlogP: 2.21432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286454  Sterimol/B1: 2.32291  Sterimol/B2: 2.95249  Sterimol/B3: 3.54138
  Sterimol/B4: 10.4847  Sterimol/L: 20.0459 
 
 Surface and Volume Properties
  Accessible surface: 698.809  Positive charged surface: 474.543  Negative charged surface: 224.267  Volume: 393.625
  Hydrophobic surface: 617.155  Hydrophilic surface: 81.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00396267
ASINEX-ZINC04892231