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COMGENEX-ZINC06773416

 MMsINC code: MMs01205326
Type: Ionized
Formula: C16H20N3O2+
SMILES:   O(C)c1cc(ccc1)C1N(CCn2c1ccc2)C(=O)C[NH3+]
InChI:   InChI=1/C16H19N3O2/c1-21-13-5-2-4-12(10-13)16-14-6-3-7-18(14)8-9-19(16)15(20)11-17/h2-7,10,16H,8-9,11,17H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -1.54926  SlogP: 1.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181944  Sterimol/B1: 3.30394  Sterimol/B2: 5.02278  Sterimol/B3: 5.15398
  Sterimol/B4: 7.39918  Sterimol/L: 13.023 
 
 Surface and Volume Properties
  Accessible surface: 527.335  Positive charged surface: 394.864  Negative charged surface: 132.472  Volume: 286.375
  Hydrophobic surface: 390.456  Hydrophilic surface: 136.879
 
 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:


MMs01205325
COMGENEX-ZINC06773416