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COMGENEX-ZINC00250247

 MMsINC code: MMs01120650
Type: Ionized
Formula: C14H20N3O+
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C([NH2+]C(C)C)C
InChI:   InChI=1/C14H19N3O/c1-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17(13)4/h5-10,15H,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -2.80964  SlogP: 1.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859942  Sterimol/B1: 2.62651  Sterimol/B2: 2.97235  Sterimol/B3: 4.25453
  Sterimol/B4: 7.48835  Sterimol/L: 14.1293 
 
 Surface and Volume Properties
  Accessible surface: 489.233  Positive charged surface: 338.437  Negative charged surface: 150.796  Volume: 260.125
  Hydrophobic surface: 380.908  Hydrophilic surface: 108.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01120649
COMGENEX-ZINC00250247