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CHEMBLOCK-ZINC04000426

 MMsINC code: MMs00541320
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(C)c1ccc(cc1)CCC(O)(C#CCN1CCCCC1c1cccnc1)C
InChI:   InChI=1/C24H30N2O2/c1-24(27,15-13-20-9-11-22(28-2)12-10-20)14-6-18-26-17-4-3-8-23(26)21-7-5-16-25-19-21/h5,7,9-12,16,19,23,27H,3-4,8,13,15,17-18H2,1-2H3/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -3.88677  SlogP: 4.09988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622019  Sterimol/B1: 2.28648  Sterimol/B2: 2.42114  Sterimol/B3: 4.99745
  Sterimol/B4: 8.39007  Sterimol/L: 20.0719 
 
 Surface and Volume Properties
  Accessible surface: 715.9  Positive charged surface: 517.86  Negative charged surface: 198.04  Volume: 397.875
  Hydrophobic surface: 609.879  Hydrophilic surface: 106.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00541321
CHEMBLOCK-ZINC04000426