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ASINEX-ZINC03998016

 MMsINC code: MMs00295269
Type: Neutral
Formula: C25H27NO
SMILES:   OC1(CC(N(C)C(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c1-19-24(21-14-8-4-9-15-21)26(2)23(20-12-6-3-7-13-20)18-25(19,27)22-16-10-5-11-17-22/h3-17,19,23-24,27H,18H2,1-2H3/t19-,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -5.34374  SlogP: 5.8309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242334  Sterimol/B1: 2.7479  Sterimol/B2: 5.22672  Sterimol/B3: 6.29034
  Sterimol/B4: 7.69891  Sterimol/L: 13.465 
 
 Surface and Volume Properties
  Accessible surface: 602.854  Positive charged surface: 372.731  Negative charged surface: 230.123  Volume: 373.75
  Hydrophobic surface: 560.463  Hydrophilic surface: 42.391
 
 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


MMs00295270
ASINEX-ZINC03998016