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ASINEX-ZINC04384257

 MMsINC code: MMs00328858
Type: Tautomer
Formula: C7H18N2+2
SMILES:   [NH2+](CC1CC[NH+](C1)C)C
InChI:   InChI=1/C7H16N2/c1-8-5-7-3-4-9(2)6-7/h7-8H,3-6H2,1-2H3/p+2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: 0.36647  SlogP: -2.2858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104533  Sterimol/B1: 2.74218  Sterimol/B2: 3.07211  Sterimol/B3: 3.31852
  Sterimol/B4: 4.40394  Sterimol/L: 11.5406 
 
 Surface and Volume Properties
  Accessible surface: 353.833  Positive charged surface: 346.636  Negative charged surface: 7.19675  Volume: 157.75
  Hydrophobic surface: 247.717  Hydrophilic surface: 106.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00328857
ASINEX-ZINC04384257