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CHEMBRIDGE-ZINC04170409

 MMsINC code: MMs00764390
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)C1CCCCCC1
InChI:   InChI=1/C20H32N2/c1-2-18-9-11-19(12-10-18)17-21-13-15-22(16-14-21)20-7-5-3-4-6-8-20/h9-12,20H,2-8,13-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -4.27856  SlogP: 4.35577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081777  Sterimol/B1: 2.96766  Sterimol/B2: 3.94058  Sterimol/B3: 3.98225
  Sterimol/B4: 6.04133  Sterimol/L: 17.8944 
 
 Surface and Volume Properties
  Accessible surface: 589.925  Positive charged surface: 460.514  Negative charged surface: 129.411  Volume: 336.25
  Hydrophobic surface: 558.785  Hydrophilic surface: 31.14
 
 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


MMs00764391
CHEMBRIDGE-ZINC04170409