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ASINEX-ZINC04011381

 MMsINC code: MMs00296124
Type: Neutral
Formula: C23H31NO
SMILES:   OC1CC(N(C)C(C1CCCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H31NO/c1-3-4-7-16-20-22(25)17-21(18-12-8-5-9-13-18)24(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20-23,25H,3-4,7,16-17H2,1-2H3/t20-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -5.63672  SlogP: 5.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264614  Sterimol/B1: 2.11815  Sterimol/B2: 3.59065  Sterimol/B3: 6.35321
  Sterimol/B4: 10.1252  Sterimol/L: 15.2293 
 
 Surface and Volume Properties
  Accessible surface: 624.137  Positive charged surface: 433.057  Negative charged surface: 191.08  Volume: 367.25
  Hydrophobic surface: 558.913  Hydrophilic surface: 65.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00296125
ASINEX-ZINC04011381