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ASINEX-ZINC04497978

 MMsINC code: MMs00343261
Type: Neutral
Formula: C9H18N2O2
SMILES:   OC(=O)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C9H18N2O2/c1-10-5-3-8(4-6-10)11(2)7-9(12)13/h8H,3-7H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: 0.06546  SlogP: 0.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107737  Sterimol/B1: 3.11174  Sterimol/B2: 3.11874  Sterimol/B3: 3.37949
  Sterimol/B4: 3.89471  Sterimol/L: 13.1881 
 
 Surface and Volume Properties
  Accessible surface: 392.478  Positive charged surface: 332.72  Negative charged surface: 59.7577  Volume: 189
  Hydrophobic surface: 292.83  Hydrophilic surface: 99.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00343262
ASINEX-ZINC04497978