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PUBCHEM-ZINC05538002

 MMsINC code: MMs03301591
Type: Neutral
Formula: C12H18N3O+
SMILES:   O=C(N(C)C1[n+]2c(NCC1)cc(cc2)C)C
InChI:   InChI=1/C12H17N3O/c1-9-5-7-15-11(8-9)13-6-4-12(15)14(3)10(2)16/h5,7-8,12H,4,6H2,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.296 g/mol  logS: -0.88328  SlogP: 1.17052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116588  Sterimol/B1: 2.6622  Sterimol/B2: 3.42126  Sterimol/B3: 3.72724
  Sterimol/B4: 7.10859  Sterimol/L: 12.7301 
 
 Surface and Volume Properties
  Accessible surface: 436.772  Positive charged surface: 319.264  Negative charged surface: 117.508  Volume: 225.875
  Hydrophobic surface: 353.278  Hydrophilic surface: 83.494
 
 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.