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PUBCHEM-ZINC06483986

 MMsINC code: MMs03760258
Type: Neutral
Formula: C16H28N5O2+
SMILES:   O(CCCN)c1ccc(OC)cc1CN1CC[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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -1.58922  SlogP: -0.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113651  Sterimol/B1: 2.55795  Sterimol/B2: 3.45779  Sterimol/B3: 4.37181
  Sterimol/B4: 12.4069  Sterimol/L: 14.6177 
 
 Surface and Volume Properties
  Accessible surface: 616.508  Positive charged surface: 529.745  Negative charged surface: 86.7633  Volume: 325.25
  Hydrophobic surface: 415.401  Hydrophilic surface: 201.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs03760259
PUBCHEM-ZINC06483986