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PUBCHEM-ZINC05940958

 MMsINC code: MMs03454166
Type: Ionized
Formula: C12H19N2O+
SMILES:   OC(C[NH+]1CCCCC1)c1ccncc1
InChI:   InChI=1/C12H18N2O/c15-12(11-4-6-13-7-5-11)10-14-8-2-1-3-9-14/h4-7,12,15H,1-3,8-10H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -0.52541  SlogP: 0.2793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826345  Sterimol/B1: 2.50658  Sterimol/B2: 3.06105  Sterimol/B3: 3.87499
  Sterimol/B4: 4.9971  Sterimol/L: 13.6686 
 
 Surface and Volume Properties
  Accessible surface: 441.122  Positive charged surface: 363.362  Negative charged surface: 77.7603  Volume: 220.375
  Hydrophobic surface: 373.063  Hydrophilic surface: 68.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03454165
PUBCHEM-ZINC05940958