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PUBCHEM-ZINC00238589

 MMsINC code: MMs02643954
Type: Ionized
Formula: C17H26N3O3+
SMILES:   O=C(N(CC)CC)C1CCC[NH+](C1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23/h7-10,15H,3-6,11-13H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -3.05203  SlogP: 1.5245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076122  Sterimol/B1: 2.85537  Sterimol/B2: 3.5824  Sterimol/B3: 4.35276
  Sterimol/B4: 5.95913  Sterimol/L: 18.3256 
 
 Surface and Volume Properties
  Accessible surface: 590.063  Positive charged surface: 382.026  Negative charged surface: 208.037  Volume: 327.5
  Hydrophobic surface: 428.289  Hydrophilic surface: 161.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02643953
PUBCHEM-ZINC00238589