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NCID-ZINC01706771

 MMsINC code: MMs02335213
Type: Neutral
Formula: C15H28N2O
SMILES:   O=C(CCN1CCCCC1)CCN1CCCCC1
InChI:   InChI=1/C15H28N2O/c18-15(7-13-16-9-3-1-4-10-16)8-14-17-11-5-2-6-12-17/h1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.402 g/mol  logS: -0.98981  SlogP: 2.3075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288515  Sterimol/B1: 2.8307  Sterimol/B2: 3.18095  Sterimol/B3: 3.34503
  Sterimol/B4: 4.4475  Sterimol/L: 17.5304 
 
 Surface and Volume Properties
  Accessible surface: 540.512  Positive charged surface: 460.895  Negative charged surface: 79.6174  Volume: 282.25
  Hydrophobic surface: 509.599  Hydrophilic surface: 30.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02335214
NCID-ZINC01706771