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ASINEX-ZINC00725748

 MMsINC code: MMs00153983
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.467 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: 0.0873436  Sterimol/B1: 3.39146  Sterimol/B2: 4.07578  Sterimol/B3: 6.09348
  Sterimol/B4: 6.55479  Sterimol/L: 19.6974 
 
 Surface and Volume Properties
  Accessible surface: 698.959  Positive charged surface: 510.145  Negative charged surface: 188.814  Volume: 414
  Hydrophobic surface: 617.726  Hydrophilic surface: 81.233
 
 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


MMs00153984
ASINEX-ZINC00725748