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IBS-ZINC02124674

 MMsINC code: MMs01791107
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)C1CC2(C3N(CCC2)CCC23C1N(c1c2cccc1)C(=O)C)CC)C
InChI:   InChI=1/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16-,19-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.53079  SlogP: 3.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337157  Sterimol/B1: 2.31343  Sterimol/B2: 4.46324  Sterimol/B3: 7.37182
  Sterimol/B4: 8.1834  Sterimol/L: 12.7899 
 
 Surface and Volume Properties
  Accessible surface: 564.369  Positive charged surface: 418.475  Negative charged surface: 145.894  Volume: 370.25
  Hydrophobic surface: 511.868  Hydrophilic surface: 52.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01791108
IBS-ZINC02124674