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ASINEX-ZINC03649974

 MMsINC code: MMs00289495
Type: Neutral
Formula: C10H18N2+2
SMILES:   [NH+](Cc1ccc(cc1)C[NH3+])(C)C
InChI:   InChI=1/C10H16N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,7-8,11H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.268 g/mol  logS: -0.87247  SlogP: -0.3942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780914  Sterimol/B1: 2.31074  Sterimol/B2: 2.47468  Sterimol/B3: 4.01651
  Sterimol/B4: 4.76938  Sterimol/L: 13.2437 
 
 Surface and Volume Properties
  Accessible surface: 406.277  Positive charged surface: 353.641  Negative charged surface: 52.6359  Volume: 194.875
  Hydrophobic surface: 270.581  Hydrophilic surface: 135.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00289496
ASINEX-ZINC03649974