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ASINEX-ZINC05018065

 MMsINC code: MMs00437076
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(CC(O)CN1CCN(CC1)C(=O)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H26N2O3/c27-22(18-29-23-11-10-19-6-4-5-9-21(19)16-23)17-25-12-14-26(15-13-25)24(28)20-7-2-1-3-8-20/h1-11,16,22,27H,12-15,17-18H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.99181  SlogP: 3.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297666  Sterimol/B1: 2.7271  Sterimol/B2: 3.55298  Sterimol/B3: 4.02053
  Sterimol/B4: 5.71724  Sterimol/L: 22.6653 
 
 Surface and Volume Properties
  Accessible surface: 704.355  Positive charged surface: 443.406  Negative charged surface: 248.891  Volume: 386.625
  Hydrophobic surface: 622.75  Hydrophilic surface: 81.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00437077
ASINEX-ZINC05018065