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ASINEX-ZINC00191118

 MMsINC code: MMs00088761
Type: Neutral
Formula: C10H18N2O2
SMILES:   O=C1N(CCC1)C(=O)CN(CC)CC
InChI:   InChI=1/C10H18N2O2/c1-3-11(4-2)8-10(14)12-7-5-6-9(12)13/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.266 g/mol  logS: -0.82927  SlogP: 0.4772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941043  Sterimol/B1: 2.22609  Sterimol/B2: 2.4978  Sterimol/B3: 3.95726
  Sterimol/B4: 6.45571  Sterimol/L: 12.2799 
 
 Surface and Volume Properties
  Accessible surface: 429.952  Positive charged surface: 318.78  Negative charged surface: 111.173  Volume: 206.5
  Hydrophobic surface: 320.693  Hydrophilic surface: 109.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00088762
ASINEX-ZINC00191118