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ASINEX-ZINC00725752

 MMsINC code: MMs00153985
Type: Neutral
Formula: C25H35NO2
SMILES:   O(CCC(C)C)c1ccc(cc1)C(O)C(CN1CCCCC1)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-20(2)15-18-28-23-13-11-22(12-14-23)25(27)24(21-9-5-3-6-10-21)19-26-16-7-4-8-17-26/h3,5-6,9-14,20,24-25,27H,4,7-8,15-19H2,1-2H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.12167  SlogP: 5.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857195  Sterimol/B1: 4.0452  Sterimol/B2: 4.96723  Sterimol/B3: 5.03101
  Sterimol/B4: 6.17704  Sterimol/L: 18.9942 
 
 Surface and Volume Properties
  Accessible surface: 710.238  Positive charged surface: 501.416  Negative charged surface: 208.822  Volume: 415
  Hydrophobic surface: 631.167  Hydrophilic surface: 79.071
 
 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


MMs00153986
ASINEX-ZINC00725752