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PUBCHEM-ZINC03735055

 MMsINC code: MMs03063309
Type: Neutral
Formula: C16H26N2
SMILES:   N1CCCCCC1c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C16H26N2/c1-3-18(4-2)15-11-9-14(10-12-15)16-8-6-5-7-13-17-16/h9-12,16-17H,3-8,13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.66313  SlogP: 3.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897935  Sterimol/B1: 2.30515  Sterimol/B2: 3.48728  Sterimol/B3: 4.25279
  Sterimol/B4: 6.69245  Sterimol/L: 14.2713 
 
 Surface and Volume Properties
  Accessible surface: 511.897  Positive charged surface: 389.938  Negative charged surface: 121.959  Volume: 279.125
  Hydrophobic surface: 438.141  Hydrophilic surface: 73.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063310
PUBCHEM-ZINC03735055