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ASINEX-ZINC00856820

 MMsINC code: MMs00195528
Type: Neutral
Formula: C26H35NO3
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(OC)cc1)C(=O)C)c1ccccc1
InChI:   InChI=1/C26H35NO3/c1-20(28)27(19-21-10-12-24(29-4)13-11-21)16-14-25(22-8-6-5-7-9-22)23-15-17-30-26(2,3)18-23/h5-13,23,25H,14-19H2,1-4H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.57 g/mol  logS: -4.81423  SlogP: 5.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151612  Sterimol/B1: 2.37232  Sterimol/B2: 5.65379  Sterimol/B3: 7.35822
  Sterimol/B4: 8.01583  Sterimol/L: 18.0368 
 
 Surface and Volume Properties
  Accessible surface: 720.847  Positive charged surface: 495.986  Negative charged surface: 224.861  Volume: 431.375
  Hydrophobic surface: 628.815  Hydrophilic surface: 92.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.