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COMGENEX-ZINC06683177

 MMsINC code: MMs01181344
Type: Tautomer
Formula: C25H30N2O3
SMILES:   O1c2c(OC1)cccc2CN(C(=O)C1CCc2c(C1)cccc2)CCN1CCCC1
InChI:   InChI=1/C25H30N2O3/c28-25(21-11-10-19-6-1-2-7-20(19)16-21)27(15-14-26-12-3-4-13-26)17-22-8-5-9-23-24(22)30-18-29-23/h1-2,5-9,21H,3-4,10-18H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.11533  SlogP: 3.91114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140329  Sterimol/B1: 3.07342  Sterimol/B2: 4.49204  Sterimol/B3: 5.17875
  Sterimol/B4: 8.77226  Sterimol/L: 15.9011 
 
 Surface and Volume Properties
  Accessible surface: 667.432  Positive charged surface: 471.576  Negative charged surface: 195.856  Volume: 408.75
  Hydrophobic surface: 604.867  Hydrophilic surface: 62.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01181343
COMGENEX-ZINC06683177