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CHEMBRIDGE-ZINC01130261

 MMsINC code: MMs00666914
Type: Neutral
Formula: C24H31NO2
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1)CC(=O)Nc1ccccc1C
InChI:   InChI=1/C24H31NO2/c1-18-9-7-8-12-22(18)25-23(26)16-21(15-19-10-5-4-6-11-19)20-13-14-27-24(2,3)17-20/h4-12,20-21H,13-17H2,1-3H3,(H,25,26)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.517 g/mol  logS: -5.27428  SlogP: 5.38769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173778  Sterimol/B1: 2.17063  Sterimol/B2: 4.6766  Sterimol/B3: 5.80589
  Sterimol/B4: 6.64206  Sterimol/L: 16.5372 
 
 Surface and Volume Properties
  Accessible surface: 632.125  Positive charged surface: 408.182  Negative charged surface: 223.943  Volume: 382
  Hydrophobic surface: 570.811  Hydrophilic surface: 61.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.