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PUBCHEM-ZINC00277176

 MMsINC code: MMs02649084
Type: Neutral
Formula: C13H24N2O
SMILES:   O=C(N1CCC(N(CC(C)=C)CC)CC1)C
InChI:   InChI=1/C13H24N2O/c1-5-14(10-11(2)3)13-6-8-15(9-7-13)12(4)16/h13H,2,5-10H2,1,3-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.348 g/mol  logS: -0.95514  SlogP: 1.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19278  Sterimol/B1: 2.35366  Sterimol/B2: 3.27434  Sterimol/B3: 4.40029
  Sterimol/B4: 7.15151  Sterimol/L: 13.3917 
 
 Surface and Volume Properties
  Accessible surface: 471.689  Positive charged surface: 340.651  Negative charged surface: 131.037  Volume: 248.5
  Hydrophobic surface: 375.517  Hydrophilic surface: 96.172
 
 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


MMs02649085
PUBCHEM-ZINC00277176