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AURORAFEINCHEMIE-ZINC06733646

 MMsINC code: MMs00480512
Type: Neutral
Formula: C10H17N2+
SMILES:   [NH3+]C(C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C10H16N2/c1-8(11)9-4-6-10(7-5-9)12(2)3/h4-8H,11H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -1.28003  SlogP: 1.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770202  Sterimol/B1: 2.50588  Sterimol/B2: 3.00464  Sterimol/B3: 4.25941
  Sterimol/B4: 4.43149  Sterimol/L: 12.4336 
 
 Surface and Volume Properties
  Accessible surface: 400.359  Positive charged surface: 329.031  Negative charged surface: 71.3287  Volume: 190.25
  Hydrophobic surface: 318.894  Hydrophilic surface: 81.465
 
 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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Ions/Tautomers related molecules


MMs00480513
AURORAFEINCHEMIE-ZINC06733646