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PUBCHEM-ZINC02754027

 MMsINC code: MMs02917234
Type: Neutral
Formula: C15H28N2O
SMILES:   O=C(N1CCN(CC1)CC)CCC1CCCCC1
InChI:   InChI=1/C15H28N2O/c1-2-16-10-12-17(13-11-16)15(18)9-8-14-6-4-3-5-7-14/h14H,2-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -3.22947  SlogP: 2.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051058  Sterimol/B1: 2.1946  Sterimol/B2: 3.1133  Sterimol/B3: 3.63069
  Sterimol/B4: 6.06516  Sterimol/L: 16.4278 
 
 Surface and Volume Properties
  Accessible surface: 529.153  Positive charged surface: 447.02  Negative charged surface: 82.1331  Volume: 278.625
  Hydrophobic surface: 473.603  Hydrophilic surface: 55.55
 
 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


MMs02917235
PUBCHEM-ZINC02754027