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PUBCHEM-ZINC03607688

 MMsINC code: MMs03020629
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CC)c1ccc(cc1)C(O)C(N1CCC(CC1)Cc1ccccc1)C
InChI:   InChI=1/C23H31NO2/c1-3-26-22-11-9-21(10-12-22)23(25)18(2)24-15-13-20(14-16-24)17-19-7-5-4-6-8-19/h4-12,18,20,23,25H,3,13-17H2,1-2H3/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.53012  SlogP: 4.55737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105405  Sterimol/B1: 2.07715  Sterimol/B2: 3.59406  Sterimol/B3: 4.68993
  Sterimol/B4: 8.82609  Sterimol/L: 18.1937 
 
 Surface and Volume Properties
  Accessible surface: 636.126  Positive charged surface: 434.674  Negative charged surface: 201.452  Volume: 376.75
  Hydrophobic surface: 551.913  Hydrophilic surface: 84.213
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03020630
PUBCHEM-ZINC03607688