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PUBCHEM-ZINC04566339

 MMsINC code: MMs03135229
Type: Ionized
Formula: C18H27N2O3+
SMILES:   OC(C[NH2+]C(C)C1C2CCC(C1)CC2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H26N2O3/c1-12(17-10-13-2-4-14(17)5-3-13)19-11-18(21)15-6-8-16(9-7-15)20(22)23/h6-9,12-14,17-19,21H,2-5,10-11H2,1H3/p+1/t12-,13-,14+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.425 g/mol  logS: -5.11866  SlogP: 2.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688895  Sterimol/B1: 2.03956  Sterimol/B2: 3.86756  Sterimol/B3: 3.88472
  Sterimol/B4: 6.33136  Sterimol/L: 17.9578 
 
 Surface and Volume Properties
  Accessible surface: 580.382  Positive charged surface: 379.782  Negative charged surface: 200.6  Volume: 320.625
  Hydrophobic surface: 433.982  Hydrophilic surface: 146.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03135228
PUBCHEM-ZINC04566339