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ASINEX-ZINC04176896

 MMsINC code: MMs00315313
Type: Neutral
Formula: C23H29NO
SMILES:   OC1(CC=C)C(C)C(N(C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29NO/c1-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24(4)22(18(23)3)20-14-10-7-11-15-20/h5-15,17-18,21-22,25H,1,16H2,2-4H3/t17-,18-,21-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -4.46921  SlogP: 5.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221983  Sterimol/B1: 3.351  Sterimol/B2: 3.81636  Sterimol/B3: 4.57706
  Sterimol/B4: 7.54249  Sterimol/L: 14.147 
 
 Surface and Volume Properties
  Accessible surface: 570.508  Positive charged surface: 354.356  Negative charged surface: 216.153  Volume: 363
  Hydrophobic surface: 477.025  Hydrophilic surface: 93.483
 
 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


MMs00315314
ASINEX-ZINC04176896