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PUBCHEM-ZINC00279179

 MMsINC code: MMs02649582
Type: Neutral
Formula: C16H26N2
SMILES:   N1(CCN(CC1)CC)CCC(C)c1ccccc1
InChI:   InChI=1/C16H26N2/c1-3-17-11-13-18(14-12-17)10-9-15(2)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.40873  SlogP: 2.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711935  Sterimol/B1: 2.2903  Sterimol/B2: 3.34035  Sterimol/B3: 4.33514
  Sterimol/B4: 6.20073  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 529.954  Positive charged surface: 402.659  Negative charged surface: 127.295  Volume: 280.375
  Hydrophobic surface: 486.186  Hydrophilic surface: 43.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02649583
PUBCHEM-ZINC00279179