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CHEMBRIDGE-ZINC04978173

 MMsINC code: MMs00816982
Type: Neutral
Formula: C22H29NO3
SMILES:   O(Cc1ccccc1)c1ccc(OCC(O)CNC2CCCCC2)cc1
InChI:   InChI=1/C22H29NO3/c24-20(15-23-19-9-5-2-6-10-19)17-26-22-13-11-21(12-14-22)25-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19-20,23-24H,2,5-6,9-10,15-17H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.28908  SlogP: 4.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278298  Sterimol/B1: 3.05103  Sterimol/B2: 3.46194  Sterimol/B3: 3.46382
  Sterimol/B4: 6.12557  Sterimol/L: 22.9885 
 
 Surface and Volume Properties
  Accessible surface: 701.709  Positive charged surface: 472.858  Negative charged surface: 228.851  Volume: 370.375
  Hydrophobic surface: 629.4  Hydrophilic surface: 72.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00816983
CHEMBRIDGE-ZINC04978173