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ENAMINE-ZINC02649918

 MMsINC code: MMs01274674
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NC(C)C)CNCC
InChI:   InChI=1/C7H16N2O/c1-4-8-5-7(10)9-6(2)3/h6,8H,4-5H2,1-3H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -0.51168  SlogP: 0.1205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055107  Sterimol/B1: 2.57124  Sterimol/B2: 3.19578  Sterimol/B3: 3.31784
  Sterimol/B4: 3.62542  Sterimol/L: 13.2355 
 
 Surface and Volume Properties
  Accessible surface: 384.344  Positive charged surface: 295.641  Negative charged surface: 88.7034  Volume: 162.25
  Hydrophobic surface: 257.989  Hydrophilic surface: 126.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01274675
ENAMINE-ZINC02649918