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ENAMINE-ZINC00552928

 MMsINC code: MMs01233010
Type: Neutral
Formula: C18H27N2+
SMILES:   [nH+]1c2c(n(CCC3CCCCC3)c1C(C)C)cccc2
InChI:   InChI=1/C18H26N2/c1-14(2)18-19-16-10-6-7-11-17(16)20(18)13-12-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.428 g/mol  logS: -5.07307  SlogP: 4.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108227  Sterimol/B1: 2.30509  Sterimol/B2: 2.70832  Sterimol/B3: 4.95176
  Sterimol/B4: 9.16513  Sterimol/L: 14.6678 
 
 Surface and Volume Properties
  Accessible surface: 554.23  Positive charged surface: 413.615  Negative charged surface: 140.615  Volume: 304.875
  Hydrophobic surface: 480.735  Hydrophilic surface: 73.495
 
 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


MMs01233011
ENAMINE-ZINC00552928