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ASINEX-ZINC00251439

 MMsINC code: MMs00099747
Type: Ionized
Formula: C9H17N2O+
SMILES:   O=C1NCC[NH+]2C1CCCCC2
InChI:   InChI=1/C9H16N2O/c12-9-8-4-2-1-3-6-11(8)7-5-10-9/h8H,1-7H2,(H,10,12)/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -0.74137  SlogP: -1.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142564  Sterimol/B1: 2.89727  Sterimol/B2: 3.17404  Sterimol/B3: 3.91058
  Sterimol/B4: 4.70957  Sterimol/L: 10.4085 
 
 Surface and Volume Properties
  Accessible surface: 359.57  Positive charged surface: 301.924  Negative charged surface: 57.6461  Volume: 176.625
  Hydrophobic surface: 268.61  Hydrophilic surface: 90.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00099746
ASINEX-ZINC00251439