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ASINEX-ZINC04348628

 MMsINC code: MMs00326497
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CCCC)c1ccc(cc1)C(O)C(CN1CCCCC1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-2-3-18-27-22-14-12-21(13-15-22)24(26)23(20-10-6-4-7-11-20)19-25-16-8-5-9-17-25/h4,6-7,10-15,23-24,26H,2-3,5,8-9,16-19H2,1H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.60645  SlogP: 5.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949112  Sterimol/B1: 3.60889  Sterimol/B2: 3.89578  Sterimol/B3: 5.80482
  Sterimol/B4: 7.07074  Sterimol/L: 19.7143 
 
 Surface and Volume Properties
  Accessible surface: 677.476  Positive charged surface: 499.016  Negative charged surface: 178.459  Volume: 395.5
  Hydrophobic surface: 613.382  Hydrophilic surface: 64.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00326498
ASINEX-ZINC04348628