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AURORAFEINCHEMIE-ZINC02582566

 MMsINC code: MMs00455098
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCCC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-7-5-10(6-8-11)12-4-3-9-13-12/h5-8,12-13H,3-4,9H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.58078  SlogP: 1.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662769  Sterimol/B1: 2.98569  Sterimol/B2: 3.09035  Sterimol/B3: 3.6683
  Sterimol/B4: 4.56376  Sterimol/L: 13.4798 
 
 Surface and Volume Properties
  Accessible surface: 434.008  Positive charged surface: 365.95  Negative charged surface: 68.0579  Volume: 215.625
  Hydrophobic surface: 387.108  Hydrophilic surface: 46.9
 
 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


MMs00455099
AURORAFEINCHEMIE-ZINC02582566