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PUBCHEM-ZINC05865761

 MMsINC code: MMs03423638
Type: Neutral
Formula: C16H26N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCCC3)N(C1=2)CCCCCC)C
InChI:   InChI=1/C16H25N5O2/c1-3-4-5-6-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-8-10-20/h3-11H2,1-2H3,(H,18,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -3.37542  SlogP: 0.9849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713724  Sterimol/B1: 2.42531  Sterimol/B2: 4.45742  Sterimol/B3: 4.55097
  Sterimol/B4: 7.8705  Sterimol/L: 16.3196 
 
 Surface and Volume Properties
  Accessible surface: 581.497  Positive charged surface: 465.106  Negative charged surface: 116.391  Volume: 317
  Hydrophobic surface: 414.639  Hydrophilic surface: 166.858
 
 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.