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ASINEX-ZINC04611211

 MMsINC code: MMs00355930
Type: Neutral
Formula: C23H29NO3
SMILES:   O1CCN(CC1)CC(C(=O)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C23H29NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22H,2-3,13-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.67767  SlogP: 4.1642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114869  Sterimol/B1: 4.27513  Sterimol/B2: 4.58188  Sterimol/B3: 5.46946
  Sterimol/B4: 6.73773  Sterimol/L: 19.4549 
 
 Surface and Volume Properties
  Accessible surface: 678.64  Positive charged surface: 484.314  Negative charged surface: 194.326  Volume: 382.625
  Hydrophobic surface: 613.232  Hydrophilic surface: 65.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00355931
ASINEX-ZINC04611211