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ASINEX-ZINC04681166

 MMsINC code: MMs00359445
Type: Neutral
Formula: C17H28N2
SMILES:   N1(CCN(CC1)C(CC)CC)Cc1ccccc1C
InChI:   InChI=1/C17H28N2/c1-4-17(5-2)19-12-10-18(11-13-19)14-16-9-7-6-8-15(16)3/h6-9,17H,4-5,10-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.83494  SlogP: 3.56762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157404  Sterimol/B1: 2.35119  Sterimol/B2: 3.72666  Sterimol/B3: 4.43942
  Sterimol/B4: 6.48561  Sterimol/L: 13.7304 
 
 Surface and Volume Properties
  Accessible surface: 529.857  Positive charged surface: 388.026  Negative charged surface: 141.83  Volume: 296.5
  Hydrophobic surface: 476.402  Hydrophilic surface: 53.455
 
 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


MMs00359446
ASINEX-ZINC04681166