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CHEMBRIDGE-ZINC04987606

 MMsINC code: MMs00820440
Type: Neutral
Formula: C17H28N2+2
SMILES:   [NH+](C\C(=C/c1ccccc1)\C)(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C17H26N2/c1-15(13-16-7-5-4-6-8-16)14-19(3)17-9-11-18(2)12-10-17/h4-8,13,17H,9-12,14H2,1-3H3/p+2/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -2.18059  SlogP: 0.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723245  Sterimol/B1: 2.48208  Sterimol/B2: 3.72168  Sterimol/B3: 4.12399
  Sterimol/B4: 5.86342  Sterimol/L: 17.1835 
 
 Surface and Volume Properties
  Accessible surface: 542.609  Positive charged surface: 439.135  Negative charged surface: 103.473  Volume: 303.625
  Hydrophobic surface: 467.512  Hydrophilic surface: 75.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00820441
CHEMBRIDGE-ZINC04987606