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PUBCHEM-ZINC06915014

 MMsINC code: MMs03902387
Type: Neutral
Formula: C13H22N3O+
SMILES:   O=C(N1CCCCC1CC)CC[n+]1cc[nH]c1
InChI:   InChI=1/C13H21N3O/c1-2-12-5-3-4-8-16(12)13(17)6-9-15-10-7-14-11-15/h7,10-12H,2-6,8-9H2,1H3/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -1.09035  SlogP: 1.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744449  Sterimol/B1: 2.48  Sterimol/B2: 3.40612  Sterimol/B3: 3.56804
  Sterimol/B4: 7.35611  Sterimol/L: 14.02 
 
 Surface and Volume Properties
  Accessible surface: 482.795  Positive charged surface: 424.189  Negative charged surface: 58.6055  Volume: 248.25
  Hydrophobic surface: 338.224  Hydrophilic surface: 144.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.