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PUBCHEM-ZINC02019998

 MMsINC code: MMs02855545
Type: Neutral
Formula: C17H24N2O3
SMILES:   O(CC(O)CNC(C)(C)C)C=1c2c(cccc2)C(=O)N(C=1)C
InChI:   InChI=1/C17H24N2O3/c1-17(2,3)18-9-12(20)11-22-15-10-19(4)16(21)14-8-6-5-7-13(14)15/h5-8,10,12,18,20H,9,11H2,1-4H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.45243  SlogP: 1.8362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379076  Sterimol/B1: 2.35064  Sterimol/B2: 4.70666  Sterimol/B3: 4.89356
  Sterimol/B4: 6.12109  Sterimol/L: 17.0235 
 
 Surface and Volume Properties
  Accessible surface: 579.839  Positive charged surface: 400.339  Negative charged surface: 179.5  Volume: 308.375
  Hydrophobic surface: 437.254  Hydrophilic surface: 142.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02855546
PUBCHEM-ZINC02019998