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PUBCHEM-ZINC03638943

 MMsINC code: MMs03030585
Type: Neutral
Formula: C12H24N2O
SMILES:   O=C(N1CCNCC1)C(CCC)CCC
InChI:   InChI=1/C12H24N2O/c1-3-5-11(6-4-2)12(15)14-9-7-13-8-10-14/h11,13H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.337 g/mol  logS: -2.04468  SlogP: 1.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141191  Sterimol/B1: 2.04809  Sterimol/B2: 3.09454  Sterimol/B3: 3.77591
  Sterimol/B4: 9.04394  Sterimol/L: 11.7706 
 
 Surface and Volume Properties
  Accessible surface: 465.605  Positive charged surface: 373.027  Negative charged surface: 92.5783  Volume: 238.25
  Hydrophobic surface: 369.309  Hydrophilic surface: 96.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03030586
PUBCHEM-ZINC03638943