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PUBCHEM-ZINC06506414

 MMsINC code: MMs03775399
Type: Ionized
Formula: C19H20N3O3+
SMILES:   Oc1nc(nc2c1ccc(c2)C(OC)=O)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C19H19N3O3/c1-12(13-6-4-3-5-7-13)20-11-17-21-16-10-14(19(24)25-2)8-9-15(16)18(23)22-17/h3-10,12,20H,11H2,1-2H3,(H,21,22,23)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -4.1085  SlogP: 2.3085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593441  Sterimol/B1: 2.89343  Sterimol/B2: 4.10958  Sterimol/B3: 4.9011
  Sterimol/B4: 7.33317  Sterimol/L: 17.0538 
 
 Surface and Volume Properties
  Accessible surface: 627.437  Positive charged surface: 411.302  Negative charged surface: 210.475  Volume: 328.75
  Hydrophobic surface: 457.074  Hydrophilic surface: 170.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03775398
PUBCHEM-ZINC06506414