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PUBCHEM-ZINC05386445

 MMsINC code: MMs03254985
Type: Ionized
Formula: C18H33N4O3+
SMILES:   O1CC[NH+](CC1)CCCCCCCCCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C18H32N4O3/c23-22(24)18-19-10-13-21(18)12-9-7-5-3-1-2-4-6-8-11-20-14-16-25-17-15-20/h10,13H,1-9,11-12,14-17H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -4.82324  SlogP: 2.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220149  Sterimol/B1: 2.64421  Sterimol/B2: 3.49527  Sterimol/B3: 3.60028
  Sterimol/B4: 5.47783  Sterimol/L: 23.8065 
 
 Surface and Volume Properties
  Accessible surface: 711.034  Positive charged surface: 559.002  Negative charged surface: 152.032  Volume: 368
  Hydrophobic surface: 551.854  Hydrophilic surface: 159.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03254984
PUBCHEM-ZINC05386445