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CHEMDIV-ZINC06803814

 MMsINC code: MMs01030969
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCC(C)c1ccccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C28H30N2O2/c1-19-13-14-20(2)23(15-19)18-30-26-12-8-7-11-24(26)25(27(30)28(31)32)17-29-16-21(3)22-9-5-4-6-10-22/h4-15,21,29H,16-18H2,1-3H3,(H,31,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.17849  SlogP: 6.43074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995163  Sterimol/B1: 2.21356  Sterimol/B2: 3.57876  Sterimol/B3: 5.37872
  Sterimol/B4: 10.9979  Sterimol/L: 18.7034 
 
 Surface and Volume Properties
  Accessible surface: 731.785  Positive charged surface: 438.634  Negative charged surface: 288.495  Volume: 440.375
  Hydrophobic surface: 624.179  Hydrophilic surface: 107.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.