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PUBCHEM-ZINC05842851

 MMsINC code: MMs03411764
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)=48.0516 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: 0.113624  Sterimol/B1: 2.56119  Sterimol/B2: 4.04839  Sterimol/B3: 4.31808
  Sterimol/B4: 6.10806  Sterimol/L: 15.8892 
 
 Surface and Volume Properties
  Accessible surface: 558.306  Positive charged surface: 480.152  Negative charged surface: 78.1541  Volume: 334.5
  Hydrophobic surface: 527.645  Hydrophilic surface: 30.661
 
 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


MMs03411765
PUBCHEM-ZINC05842851