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PUBCHEM-ZINC01567194

 MMsINC code: MMs02814696
Type: Neutral
Formula: C12H21N4O2+
SMILES:   O=[N+]([O-])c1nccn1CCCC[N+]1(CCCC1)C
InChI:   InChI=1/C12H21N4O2/c1-16(10-4-5-11-16)9-3-2-7-14-8-6-13-12(14)15(17)18/h6,8H,2-5,7,9-11H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -1.99851  SlogP: 2.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743551  Sterimol/B1: 2.34595  Sterimol/B2: 2.59573  Sterimol/B3: 4.22771
  Sterimol/B4: 6.71615  Sterimol/L: 14.7633 
 
 Surface and Volume Properties
  Accessible surface: 489.12  Positive charged surface: 359.045  Negative charged surface: 130.075  Volume: 250.25
  Hydrophobic surface: 339.261  Hydrophilic surface: 149.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.