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PUBCHEM-ZINC05843693

 MMsINC code: MMs03412251
Type: Neutral
Formula: C20H36N2
SMILES:   N1CCC2C(CCCC2)C1CCC1NCCC2C1CCCC2
InChI:   InChI=1/C20H36N2/c1-3-7-17-15(5-1)11-13-21-19(17)9-10-20-18-8-4-2-6-16(18)12-14-22-20/h15-22H,1-14H2/t15-,16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -4.32704  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691752  Sterimol/B1: 2.87188  Sterimol/B2: 3.31911  Sterimol/B3: 4.78617
  Sterimol/B4: 6.20593  Sterimol/L: 16.4381 
 
 Surface and Volume Properties
  Accessible surface: 574.042  Positive charged surface: 498.226  Negative charged surface: 75.8153  Volume: 337.125
  Hydrophobic surface: 545.264  Hydrophilic surface: 28.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03412252
PUBCHEM-ZINC05843693