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NCID-ZINC01701817

 MMsINC code: MMs02331269
Type: Neutral
Formula: C12H24NO+
SMILES:   OC1CC2[N+](C(C1)CC2)(CCC)CC
InChI:   InChI=1/C12H24NO/c1-3-7-13(4-2)10-5-6-11(13)9-12(14)8-10/h10-12,14H,3-9H2,1-2H3/q+1/t10-,11+,12+,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.33 g/mol  logS: -1.11646  SlogP: 1.9188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2679  Sterimol/B1: 3.27505  Sterimol/B2: 3.62514  Sterimol/B3: 3.87718
  Sterimol/B4: 5.89133  Sterimol/L: 11.2487 
 
 Surface and Volume Properties
  Accessible surface: 393.164  Positive charged surface: 305.968  Negative charged surface: 87.1966  Volume: 217.625
  Hydrophobic surface: 313.125  Hydrophilic surface: 80.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.