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ASINEX-ZINC04652789

 MMsINC code: MMs00357804
Type: Neutral
Formula: C17H26N2
SMILES:   N(Cc1ccccc1)C1(CCN(CC1)CC)CC=C
InChI:   InChI=1/C17H26N2/c1-3-10-17(11-13-19(4-2)14-12-17)18-15-16-8-6-5-7-9-16/h3,5-9,18H,1,4,10-15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.409 g/mol  logS: -2.59446  SlogP: 3.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143741  Sterimol/B1: 2.43231  Sterimol/B2: 4.27946  Sterimol/B3: 4.77007
  Sterimol/B4: 6.76305  Sterimol/L: 13.9777 
 
 Surface and Volume Properties
  Accessible surface: 516.065  Positive charged surface: 356.087  Negative charged surface: 159.978  Volume: 293.25
  Hydrophobic surface: 449.354  Hydrophilic surface: 66.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00357805
ASINEX-ZINC04652789