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PUBCHEM-ZINC05975466

 MMsINC code: MMs03470963
Type: Neutral
Formula: C20H43NO
SMILES:   OCCCCCCCCCCCCCCCCCCCCN
InChI:   InChI=1/C20H43NO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h22H,1-21H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.57 g/mol  logS: -7.09952  SlogP: 5.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00804048  Sterimol/B1: 2.18192  Sterimol/B2: 2.42748  Sterimol/B3: 2.47124
  Sterimol/B4: 3.06921  Sterimol/L: 30.3865 
 
 Surface and Volume Properties
  Accessible surface: 767.163  Positive charged surface: 663.312  Negative charged surface: 103.851  Volume: 388.5
  Hydrophobic surface: 644.766  Hydrophilic surface: 122.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03470964
PUBCHEM-ZINC05975466