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PUBCHEM-ZINC02549936

 MMsINC code: MMs02899550
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(C(=O)C(NC(=O)\C=C\CC(C)C)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C19H24N2O3/c1-13(2)7-6-10-18(22)21-17(19(23)24-3)11-14-12-20-16-9-5-4-8-15(14)16/h4-6,8-10,12-13,17,20H,7,11H2,1-3H3,(H,21,22)/b10-6+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.66284  SlogP: 2.97047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823656  Sterimol/B1: 3.69099  Sterimol/B2: 4.28893  Sterimol/B3: 4.50179
  Sterimol/B4: 8.66353  Sterimol/L: 16.4731 
 
 Surface and Volume Properties
  Accessible surface: 635.541  Positive charged surface: 426.328  Negative charged surface: 204.998  Volume: 335.125
  Hydrophobic surface: 482.907  Hydrophilic surface: 152.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.