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ASINEX-ZINC00794629

 MMsINC code: MMs00166399
Type: Neutral
Formula: C20H26N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1
InChI:   InChI=1/C20H26N2O4/c23-18(16-6-2-3-7-17(16)20(25)26)21-15-10-8-14(9-11-15)19(24)22-12-4-1-5-13-22/h8-11,16-17H,1-7,12-13H2,(H,21,23)(H,25,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.47288  SlogP: 3.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899066  Sterimol/B1: 2.45311  Sterimol/B2: 4.02203  Sterimol/B3: 4.02777
  Sterimol/B4: 6.7065  Sterimol/L: 16.4913 
 
 Surface and Volume Properties
  Accessible surface: 605.709  Positive charged surface: 432.009  Negative charged surface: 173.7  Volume: 341.875
  Hydrophobic surface: 472.779  Hydrophilic surface: 132.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00166400
ASINEX-ZINC00794629