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ASINEX-ZINC00251449

 MMsINC code: MMs00099748
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C1NCCN2C1CCCCC2
InChI:   InChI=1/C9H16N2O/c12-9-8-4-2-1-3-6-11(8)7-5-10-9/h8H,1-7H2,(H,10,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -0.76576  SlogP: 0.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183168  Sterimol/B1: 2.37948  Sterimol/B2: 3.78681  Sterimol/B3: 3.97171
  Sterimol/B4: 4.30575  Sterimol/L: 10.0152 
 
 Surface and Volume Properties
  Accessible surface: 353.966  Positive charged surface: 289.421  Negative charged surface: 64.5448  Volume: 170.75
  Hydrophobic surface: 284.649  Hydrophilic surface: 69.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00099749
ASINEX-ZINC00251449