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PUBCHEM-ZINC04632540

 MMsINC code: MMs03143696
Type: Ionized
Formula: C12H15N2+
SMILES:   [NH+]1(CCCC1c1cc(cnc1)C#C)C
InChI:   InChI=1/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -1.41839  SlogP: 0.508008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137115  Sterimol/B1: 1.96982  Sterimol/B2: 2.3461  Sterimol/B3: 4.32535
  Sterimol/B4: 5.92055  Sterimol/L: 12.8683 
 
 Surface and Volume Properties
  Accessible surface: 420.774  Positive charged surface: 301.348  Negative charged surface: 119.426  Volume: 209.25
  Hydrophobic surface: 365.682  Hydrophilic surface: 55.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03143695
PUBCHEM-ZINC04632540