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CHEMBRIDGE-ZINC01189482

 MMsINC code: MMs00684380
Type: Tautomer
Formula: C21H38N2
SMILES:   N12C(CCC1)C(N(CC2)C1CCC(CC1)CC)C1CCCCC1
InChI:   InChI=1/C21H38N2/c1-2-17-10-12-19(13-11-17)23-16-15-22-14-6-9-20(22)21(23)18-7-4-3-5-8-18/h17-21H,2-16H2,1H3/t17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.549 g/mol  logS: -4.76349  SlogP: 4.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180675  Sterimol/B1: 2.80914  Sterimol/B2: 4.87664  Sterimol/B3: 5.45043
  Sterimol/B4: 5.48532  Sterimol/L: 14.2085 
 
 Surface and Volume Properties
  Accessible surface: 559.609  Positive charged surface: 465.043  Negative charged surface: 94.5665  Volume: 351.75
  Hydrophobic surface: 536.247  Hydrophilic surface: 23.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00684379
CHEMBRIDGE-ZINC01189482