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NCID-ZINC01709078

 MMsINC code: MMs02336740
Type: Neutral
Formula: C9H22N2O
SMILES:   OC(CNC(C)C)CNC(C)C
InChI:   InChI=1/C9H22N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h7-12H,5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.288 g/mol  logS: -0.23072  SlogP: 0.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602581  Sterimol/B1: 2.56089  Sterimol/B2: 2.7127  Sterimol/B3: 3.32471
  Sterimol/B4: 4.43841  Sterimol/L: 14.3208 
 
 Surface and Volume Properties
  Accessible surface: 446.702  Positive charged surface: 339.544  Negative charged surface: 107.158  Volume: 203.5
  Hydrophobic surface: 298.739  Hydrophilic surface: 147.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02336741
NCID-ZINC01709078