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CHEMDIV-ZINC04035145

 MMsINC code: MMs00923561
Type: Neutral
Formula: C24H33N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NC2CCCCC2)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C24H33N3O2/c1-17-8-6-9-19(14-17)24-26-22(18(2)29-24)16-27-13-7-10-20(15-27)23(28)25-21-11-4-3-5-12-21/h6,8-9,14,20-21H,3-5,7,10-13,15-16H2,1-2H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -5.64932  SlogP: 4.88574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366686  Sterimol/B1: 2.28693  Sterimol/B2: 4.94843  Sterimol/B3: 5.14872
  Sterimol/B4: 5.58744  Sterimol/L: 22.597 
 
 Surface and Volume Properties
  Accessible surface: 732.561  Positive charged surface: 530.135  Negative charged surface: 202.427  Volume: 411
  Hydrophobic surface: 672.576  Hydrophilic surface: 59.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00923562
CHEMDIV-ZINC04035145