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PUBCHEM-ZINC05826132

 MMsINC code: MMs03403056
Type: Neutral
Formula: C19H34N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](CCCC)CCCC)N(C1=2)CCCCC)C
InChI:   InChI=1/C19H33N5O2/c1-5-8-11-14-24-15-16(22(4)19(26)21-17(15)25)20-18(24)23(12-9-6-2)13-10-7-3/h5-14H2,1-4H3,(H,21,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.514 g/mol  logS: -4.39622  SlogP: 2.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298221  Sterimol/B1: 3.08216  Sterimol/B2: 6.127  Sterimol/B3: 6.82556
  Sterimol/B4: 7.29171  Sterimol/L: 14.8157 
 
 Surface and Volume Properties
  Accessible surface: 669.542  Positive charged surface: 517.077  Negative charged surface: 152.465  Volume: 380.875
  Hydrophobic surface: 468.542  Hydrophilic surface: 201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.