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FDA-ZINC00056646

 MMsINC code: MMs01725053
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1
InChI:   InChI=1/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.94398  SlogP: 1.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038861  Sterimol/B1: 2.18609  Sterimol/B2: 4.08894  Sterimol/B3: 4.73347
  Sterimol/B4: 5.10392  Sterimol/L: 16.5198 
 
 Surface and Volume Properties
  Accessible surface: 516.692  Positive charged surface: 343.242  Negative charged surface: 168.896  Volume: 257.25
  Hydrophobic surface: 361.621  Hydrophilic surface: 155.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01725054
FDA-ZINC00056646