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PUBCHEM-ZINC06483986

 MMsINC code: MMs03760259
Type: Ionized
Formula: C16H30N5O2+3
SMILES:   O(CCC[NH3+])c1ccc(OC)cc1C[NH+]1CC[N+](CC1)=C(N)N
InChI:   InChI=1/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.449 g/mol  logS: -1.54044  SlogP: -2.3432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105819  Sterimol/B1: 2.52613  Sterimol/B2: 3.25703  Sterimol/B3: 4.10914
  Sterimol/B4: 12.6117  Sterimol/L: 14.73 
 
 Surface and Volume Properties
  Accessible surface: 634.262  Positive charged surface: 560.827  Negative charged surface: 73.4347  Volume: 336
  Hydrophobic surface: 403.77  Hydrophilic surface: 230.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  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:


MMs03760258
PUBCHEM-ZINC06483986