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CHEMDIV-ZINC02907851

 MMsINC code: MMs00888838
Type: Neutral
Formula: C25H35NO2
SMILES:   O1CCN(CC1)CC(C(O)(CC(C)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-4-21-10-12-23(13-11-21)25(27,18-20(2)3)24(22-8-6-5-7-9-22)19-26-14-16-28-17-15-26/h5-13,20,24,27H,4,14-19H2,1-3H3/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.59776  SlogP: 4.91017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209673  Sterimol/B1: 3.34235  Sterimol/B2: 4.838  Sterimol/B3: 6.77731
  Sterimol/B4: 7.63492  Sterimol/L: 16.6497 
 
 Surface and Volume Properties
  Accessible surface: 666.506  Positive charged surface: 495.712  Negative charged surface: 170.794  Volume: 407
  Hydrophobic surface: 582.322  Hydrophilic surface: 84.184
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00888839
CHEMDIV-ZINC02907851