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ENAMINE-ZINC03592114

 MMsINC code: MMs01519029
Type: Neutral
Formula: C21H28N2O3
SMILES:   O=C1N(CCC(=O)Nc2c(cccc2C)C(C)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C21H28N2O3/c1-13(2)15-10-6-7-14(3)19(15)22-18(24)11-12-23-20(25)16-8-4-5-9-17(16)21(23)26/h6-7,10,13,16-17H,4-5,8-9,11-12H2,1-3H3,(H,22,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.51878  SlogP: 3.62222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433361  Sterimol/B1: 2.38677  Sterimol/B2: 3.45434  Sterimol/B3: 3.74498
  Sterimol/B4: 8.15254  Sterimol/L: 18.0275 
 
 Surface and Volume Properties
  Accessible surface: 638.369  Positive charged surface: 426.286  Negative charged surface: 212.083  Volume: 359.75
  Hydrophobic surface: 500.826  Hydrophilic surface: 137.543
 
 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: no related molecules available.