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PUBCHEM-ZINC03739153

 MMsINC code: MMs03065674
Type: Ionized
Formula: C12H19N2+
SMILES:   [NH3+]C(C1CC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-7-5-10(6-8-11)12(13)9-3-4-9/h5-9,12H,3-4,13H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.58153  SlogP: 1.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117114  Sterimol/B1: 2.33787  Sterimol/B2: 3.64956  Sterimol/B3: 4.27389
  Sterimol/B4: 4.75369  Sterimol/L: 13.378 
 
 Surface and Volume Properties
  Accessible surface: 437.894  Positive charged surface: 356.984  Negative charged surface: 80.9099  Volume: 218.75
  Hydrophobic surface: 341.609  Hydrophilic surface: 96.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03065673
PUBCHEM-ZINC03739153