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NCID-ZINC01690363

 MMsINC code: MMs02322678
Type: Ionized
Formula: C14H27N2O2+
SMILES:   O=C([O-])C([NH+]1CCCCC1)C([NH+]1CCCCC1)C
InChI:   InChI=1/C14H26N2O2/c1-12(15-8-4-2-5-9-15)13(14(17)18)16-10-6-3-7-11-16/h12-13H,2-11H2,1H3,(H,17,18)/p+1/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.382 g/mol  logS: -1.42934  SlogP: -2.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217865  Sterimol/B1: 2.50144  Sterimol/B2: 3.79792  Sterimol/B3: 3.85248
  Sterimol/B4: 6.99902  Sterimol/L: 12.0141 
 
 Surface and Volume Properties
  Accessible surface: 480.67  Positive charged surface: 365.045  Negative charged surface: 115.625  Volume: 273.875
  Hydrophobic surface: 382.624  Hydrophilic surface: 98.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02322677
NCID-ZINC01690363