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NCID-ZINC01690361

 MMsINC code: MMs02322674
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)=28.3546 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: 0.119035  Sterimol/B1: 2.1466  Sterimol/B2: 2.64874  Sterimol/B3: 4.6467
  Sterimol/B4: 5.95285  Sterimol/L: 14.543 
 
 Surface and Volume Properties
  Accessible surface: 476.899  Positive charged surface: 382.688  Negative charged surface: 94.2107  Volume: 272.375
  Hydrophobic surface: 388.117  Hydrophilic surface: 88.782
 
 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:


MMs02322673
NCID-ZINC01690361