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AURORAFEINCHEMIE-ZINC02037271

 MMsINC code: MMs00449312
Type: Neutral
Formula: C12H20N+
SMILES:   [NH2+](C(C)c1ccccc1)CCCC
InChI:   InChI=1/C12H19N/c1-3-4-10-13-11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.299 g/mol  logS: -2.4724  SlogP: 2.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104687  Sterimol/B1: 2.53219  Sterimol/B2: 3.42976  Sterimol/B3: 4.10165
  Sterimol/B4: 5.39089  Sterimol/L: 14.5357 
 
 Surface and Volume Properties
  Accessible surface: 442.299  Positive charged surface: 315.445  Negative charged surface: 126.854  Volume: 215.375
  Hydrophobic surface: 382.798  Hydrophilic surface: 59.501
 
 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


MMs00449313
AURORAFEINCHEMIE-ZINC02037271