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FDA-ZINC00056646

 MMsINC code: MMs01725054
Type: Ionized
Formula: C14H21N2O2+
SMILES:   O(CC(O)C[NH2+]C(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/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -1.91959  SlogP: 0.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301462  Sterimol/B1: 2.36723  Sterimol/B2: 3.88166  Sterimol/B3: 3.90439
  Sterimol/B4: 5.48385  Sterimol/L: 16.2667 
 
 Surface and Volume Properties
  Accessible surface: 520.656  Positive charged surface: 356.734  Negative charged surface: 158.188  Volume: 261.375
  Hydrophobic surface: 377.121  Hydrophilic surface: 143.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01725053
FDA-ZINC00056646