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CHEMDIV-ZINC06811657

 MMsINC code: MMs01039407
Type: Neutral
Formula: C25H35NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C25H35NO2/c1-3-5-17-25(27,22-13-15-23(16-14-22)28-4-2)24(20-26-18-9-10-19-26)21-11-7-6-8-12-21/h6-8,11-16,24,27H,3-5,9-10,17-20H2,1-2H3/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.24711  SlogP: 5.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190499  Sterimol/B1: 2.43629  Sterimol/B2: 4.73201  Sterimol/B3: 5.1806
  Sterimol/B4: 11.8182  Sterimol/L: 17.0368 
 
 Surface and Volume Properties
  Accessible surface: 696.543  Positive charged surface: 517.626  Negative charged surface: 178.917  Volume: 410.625
  Hydrophobic surface: 627.536  Hydrophilic surface: 69.007
 
 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


MMs01039408
CHEMDIV-ZINC06811657