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PUBCHEM-ZINC05734945

 MMsINC code: MMs03365079
Type: Neutral
Formula: C16H28N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](CC)CC)N(C1=2)CCCCCC)C
InChI:   InChI=1/C16H27N5O2/c1-5-8-9-10-11-21-12-13(17-15(21)20(6-2)7-3)19(4)16(23)18-14(12)22/h5-11H2,1-4H3,(H,18,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -3.47746  SlogP: 1.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111541  Sterimol/B1: 3.12972  Sterimol/B2: 4.42463  Sterimol/B3: 4.89345
  Sterimol/B4: 6.8191  Sterimol/L: 16.244 
 
 Surface and Volume Properties
  Accessible surface: 590.616  Positive charged surface: 453.739  Negative charged surface: 136.878  Volume: 328.875
  Hydrophobic surface: 389.618  Hydrophilic surface: 200.998
 
 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.