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PUBCHEM-ZINC03642651

 MMsINC code: MMs03031905
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C1N(CCC1)CC#CCN(C)C
InChI:   InChI=1/C10H16N2O/c1-11(2)7-3-4-8-12-9-5-6-10(12)13/h5-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.71578  SlogP: 0.173808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14207  Sterimol/B1: 2.7374  Sterimol/B2: 3.68949  Sterimol/B3: 4.0681
  Sterimol/B4: 4.76267  Sterimol/L: 12.3918 
 
 Surface and Volume Properties
  Accessible surface: 425.399  Positive charged surface: 347.601  Negative charged surface: 77.7985  Volume: 197.5
  Hydrophobic surface: 340.557  Hydrophilic surface: 84.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031906
PUBCHEM-ZINC03642651