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ASINEX-ZINC03617595

 MMsINC code: MMs00289163
Type: Ionized
Formula: C6H13N2O+
SMILES:   O=C1NCC[NH2+]C1(C)C
InChI:   InChI=1/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.183 g/mol  logS: -0.30892  SlogP: -1.5418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381406  Sterimol/B1: 2.24579  Sterimol/B2: 3.02589  Sterimol/B3: 4.59155
  Sterimol/B4: 4.81823  Sterimol/L: 8.69863 
 
 Surface and Volume Properties
  Accessible surface: 310.049  Positive charged surface: 245.675  Negative charged surface: 64.3742  Volume: 135.125
  Hydrophobic surface: 176.909  Hydrophilic surface: 133.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00289162
ASINEX-ZINC03617595