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ASINEX-ZINC04892236

 MMsINC code: MMs00396269
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O4/c1-29-20-9-7-18(8-10-20)17-21(25-22(27)19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-30-16-14-26/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)=157.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.2826  SlogP: 1.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305212  Sterimol/B1: 3.31631  Sterimol/B2: 3.57698  Sterimol/B3: 3.66008
  Sterimol/B4: 9.16128  Sterimol/L: 20.3918 
 
 Surface and Volume Properties
  Accessible surface: 717.558  Positive charged surface: 504.159  Negative charged surface: 213.399  Volume: 398.875
  Hydrophobic surface: 631.201  Hydrophilic surface: 86.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00396270
ASINEX-ZINC04892236