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CHEMBRIDGE-ZINC04248096

 MMsINC code: MMs00766630
Type: Neutral
Formula: C19H30N2O4
SMILES:   O(CC(C)c1ccccc1)CC(O)CN1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H30N2O4/c1-3-25-19(23)21-11-9-20(10-12-21)13-18(22)15-24-14-16(2)17-7-5-4-6-8-17/h4-8,16,18,22H,3,9-15H2,1-2H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -2.07912  SlogP: 1.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338204  Sterimol/B1: 2.03543  Sterimol/B2: 3.74577  Sterimol/B3: 3.88009
  Sterimol/B4: 7.48787  Sterimol/L: 21.8946 
 
 Surface and Volume Properties
  Accessible surface: 685.023  Positive charged surface: 518.409  Negative charged surface: 166.614  Volume: 359.75
  Hydrophobic surface: 563.41  Hydrophilic surface: 121.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00766631
CHEMBRIDGE-ZINC04248096