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PUBCHEM-ZINC05380258

 MMsINC code: MMs03252465
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N1CCN(CC1)C)C(C)C
InChI:   InChI=1/C9H18N2O/c1-8(2)9(12)11-6-4-10(3)5-7-11/h8H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.11475  SlogP: 0.4164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120858  Sterimol/B1: 2.29294  Sterimol/B2: 2.42049  Sterimol/B3: 4.61751
  Sterimol/B4: 5.20813  Sterimol/L: 12.0823 
 
 Surface and Volume Properties
  Accessible surface: 382.966  Positive charged surface: 320.935  Negative charged surface: 62.0313  Volume: 186.875
  Hydrophobic surface: 315.773  Hydrophilic surface: 67.193
 
 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


MMs03252466
PUBCHEM-ZINC05380258