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CHEMBRIDGE-ZINC02300240

 MMsINC code: MMs00706577
Type: Neutral
Formula: C16H25N2+
SMILES:   [nH+]1c2c(n(CCC(C)C)c1CCCC)cccc2
InChI:   InChI=1/C16H24N2/c1-4-5-10-16-17-14-8-6-7-9-15(14)18(16)12-11-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -4.45812  SlogP: 4.11047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111248  Sterimol/B1: 2.43362  Sterimol/B2: 4.08574  Sterimol/B3: 4.44819
  Sterimol/B4: 8.23211  Sterimol/L: 14.1508 
 
 Surface and Volume Properties
  Accessible surface: 536.561  Positive charged surface: 388.804  Negative charged surface: 147.758  Volume: 280.75
  Hydrophobic surface: 432.384  Hydrophilic surface: 104.177
 
 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


MMs00706578
CHEMBRIDGE-ZINC02300240