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ENAMINE-ZINC06319337

 MMsINC code: MMs01661595
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cc(C(C)C)c(cc1O)C
InChI:   InChI=1/C23H32N2O2/c1-5-27-23-9-7-6-8-21(23)25-12-10-24(11-13-25)16-19-15-20(17(2)3)18(4)14-22(19)26/h6-9,14-15,17,26H,5,10-13,16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -5.12084  SlogP: 4.81132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110197  Sterimol/B1: 2.10183  Sterimol/B2: 3.57661  Sterimol/B3: 4.90186
  Sterimol/B4: 8.16668  Sterimol/L: 16.4872 
 
 Surface and Volume Properties
  Accessible surface: 694.909  Positive charged surface: 509.199  Negative charged surface: 185.709  Volume: 388.375
  Hydrophobic surface: 574.957  Hydrophilic surface: 119.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01661596
ENAMINE-ZINC06319337