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ASINEX-ZINC04426726

 MMsINC code: MMs00335294
Type: Neutral
Formula: C23H29NO
SMILES:   OC1(CC(NC(C1CC)c1ccccc1)c1ccccc1)CC(C)=C
InChI:   InChI=1/C23H29NO/c1-4-20-22(19-13-9-6-10-14-19)24-21(18-11-7-5-8-12-18)16-23(20,25)15-17(2)3/h5-14,20-22,24-25H,2,4,15-16H2,1,3H3/t20-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.98211  SlogP: 5.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171841  Sterimol/B1: 2.56073  Sterimol/B2: 3.96288  Sterimol/B3: 4.98655
  Sterimol/B4: 8.55077  Sterimol/L: 13.8541 
 
 Surface and Volume Properties
  Accessible surface: 598.211  Positive charged surface: 356.507  Negative charged surface: 241.703  Volume: 361
  Hydrophobic surface: 531.093  Hydrophilic surface: 67.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00335295
ASINEX-ZINC04426726