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CHEMBRIDGE-ZINC04989423

 MMsINC code: MMs00821623
Type: Neutral
Formula: C19H30N2
SMILES:   N(C1CC(CCC1)C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C19H30N2/c1-16-6-5-9-19(14-16)20-18-10-12-21(13-11-18)15-17-7-3-2-4-8-17/h2-4,7-8,16,18-20H,5-6,9-15H2,1H3/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.463 g/mol  logS: -3.56201  SlogP: 4.0857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793364  Sterimol/B1: 2.15962  Sterimol/B2: 3.49626  Sterimol/B3: 5.17824
  Sterimol/B4: 5.2523  Sterimol/L: 16.5109 
 
 Surface and Volume Properties
  Accessible surface: 585.161  Positive charged surface: 442.234  Negative charged surface: 142.927  Volume: 319.875
  Hydrophobic surface: 542.576  Hydrophilic surface: 42.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00821624
CHEMBRIDGE-ZINC04989423