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CHEMDIV-ZINC06811661

 MMsINC code: MMs01039415
Type: Neutral
Formula: C25H35NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C25H35NO2/c1-4-28-23-14-12-22(13-15-23)25(27,18-20(2)3)24(19-26-16-8-9-17-26)21-10-6-5-7-11-21/h5-7,10-15,20,24,27H,4,8-9,16-19H2,1-3H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.24711  SlogP: 5.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164524  Sterimol/B1: 3.46744  Sterimol/B2: 4.60316  Sterimol/B3: 5.2535
  Sterimol/B4: 7.03581  Sterimol/L: 16.8782 
 
 Surface and Volume Properties
  Accessible surface: 646.821  Positive charged surface: 464.117  Negative charged surface: 182.704  Volume: 410.5
  Hydrophobic surface: 570.767  Hydrophilic surface: 76.054
 
 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: 1
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Ions/Tautomers related molecules


MMs01039416
CHEMDIV-ZINC06811661