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PUBCHEM-ZINC00240952

 MMsINC code: MMs02644693
Type: Ionized
Formula: C17H26N3O3+
SMILES:   O=C(N(CC)CC)C1CCC[NH+](C1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1696 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: 0.110003  Sterimol/B1: 2.0779  Sterimol/B2: 3.54907  Sterimol/B3: 5.11947
  Sterimol/B4: 6.9657  Sterimol/L: 16.4004 
 
 Surface and Volume Properties
  Accessible surface: 589.807  Positive charged surface: 381.608  Negative charged surface: 208.199  Volume: 325.875
  Hydrophobic surface: 429.641  Hydrophilic surface: 160.166
 
 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:


MMs02644692
PUBCHEM-ZINC00240952