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CHEMBRIDGE-ZINC01226478

 MMsINC code: MMs00690765
Type: Neutral
Formula: C20H30N2
SMILES:   N1(CCN(CC1)C\C=C\c1ccccc1)CC1CCCCC1
InChI:   InChI=1/C20H30N2/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20/h1,3-4,7-9,12,20H,2,5-6,10-11,13-18H2/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -3.98325  SlogP: 3.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079987  Sterimol/B1: 2.22028  Sterimol/B2: 3.35696  Sterimol/B3: 4.77733
  Sterimol/B4: 7.41094  Sterimol/L: 17.4186 
 
 Surface and Volume Properties
  Accessible surface: 608.761  Positive charged surface: 461.536  Negative charged surface: 147.225  Volume: 333
  Hydrophobic surface: 592.356  Hydrophilic surface: 16.405
 
 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


MMs00690766
CHEMBRIDGE-ZINC01226478