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PUBCHEM-ZINC05634146

 MMsINC code: MMs03330817
Type: Neutral
Formula: C18H28N2
SMILES:   N1(CCCCC1)Cc1ccc(cc1)CN1CCCCC1
InChI:   InChI=1/C18H28N2/c1-3-11-19(12-4-1)15-17-7-9-18(10-8-17)16-20-13-5-2-6-14-20/h7-10H,1-6,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.63608  SlogP: 4.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500099  Sterimol/B1: 2.32625  Sterimol/B2: 3.53061  Sterimol/B3: 4.47156
  Sterimol/B4: 4.54573  Sterimol/L: 16.7521 
 
 Surface and Volume Properties
  Accessible surface: 556.713  Positive charged surface: 452.306  Negative charged surface: 104.407  Volume: 302.75
  Hydrophobic surface: 543.272  Hydrophilic surface: 13.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03330818
PUBCHEM-ZINC05634146