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CHEMBRIDGE-ZINC04989548

 MMsINC code: MMs00821838
Type: Neutral
Formula: C16H26N2
SMILES:   N(CCN(CC)CC)(C)C1Cc2c(C1)cccc2
InChI:   InChI=1/C16H26N2/c1-4-18(5-2)11-10-17(3)16-12-14-8-6-7-9-15(14)13-16/h6-9,16H,4-5,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.05398  SlogP: 2.42734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103547  Sterimol/B1: 2.21688  Sterimol/B2: 2.89347  Sterimol/B3: 5.92323
  Sterimol/B4: 6.30306  Sterimol/L: 15.6993 
 
 Surface and Volume Properties
  Accessible surface: 532.158  Positive charged surface: 398.138  Negative charged surface: 134.02  Volume: 283.375
  Hydrophobic surface: 485.607  Hydrophilic surface: 46.551
 
 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


MMs00821839
CHEMBRIDGE-ZINC04989548