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PUBCHEM-ZINC05456220

 MMsINC code: MMs03274782
Type: Neutral
Formula: C16H28N2O2
SMILES:   O(C(=O)C1NCCCC1)CC1C2N(CCC1)CCCC2
InChI:   InChI=1/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/t13-,14+,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.412 g/mol  logS: -1.80055  SlogP: 1.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690658  Sterimol/B1: 3.48473  Sterimol/B2: 3.63785  Sterimol/B3: 3.88022
  Sterimol/B4: 5.47522  Sterimol/L: 15.8406 
 
 Surface and Volume Properties
  Accessible surface: 533.486  Positive charged surface: 440.679  Negative charged surface: 92.807  Volume: 290.875
  Hydrophobic surface: 478.486  Hydrophilic surface: 55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03274783
PUBCHEM-ZINC05456220