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ASINEX-ZINC04425425

 MMsINC code: MMs00335253
Type: Neutral
Formula: C24H33NO2
SMILES:   O(CCCCC)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-2-3-9-18-27-22-14-12-21(13-15-22)24(26)23(19-25-16-7-8-17-25)20-10-5-4-6-11-20/h4-6,10-15,23-24,26H,2-3,7-9,16-19H2,1H3/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.9199  SlogP: 5.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783662  Sterimol/B1: 3.23949  Sterimol/B2: 5.0757  Sterimol/B3: 6.01875
  Sterimol/B4: 6.07346  Sterimol/L: 20.5991 
 
 Surface and Volume Properties
  Accessible surface: 711.601  Positive charged surface: 507.346  Negative charged surface: 204.255  Volume: 401.625
  Hydrophobic surface: 649.658  Hydrophilic surface: 61.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00335254
ASINEX-ZINC04425425