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CHEMDIV-ZINC06795672

 MMsINC code: MMs01025172
Type: Neutral
Formula: C28H30N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccc(cc1)CC)Cc1ccc(cc1)C
InChI:   InChI=1/C28H30N2O2/c1-4-21-10-12-22(13-11-21)16-29-17-25-24-14-7-20(3)15-26(24)30(27(25)28(31)32)18-23-8-5-19(2)6-9-23/h5-15,29H,4,16-18H2,1-3H3,(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.90439  SlogP: 6.65601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532133  Sterimol/B1: 3.56393  Sterimol/B2: 4.47382  Sterimol/B3: 4.58671
  Sterimol/B4: 7.84235  Sterimol/L: 21.6912 
 
 Surface and Volume Properties
  Accessible surface: 759.437  Positive charged surface: 475.176  Negative charged surface: 279.533  Volume: 442
  Hydrophobic surface: 639.957  Hydrophilic surface: 119.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.