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NCID-ZINC04723006

 MMsINC code: MMs02397987
Type: Neutral
Formula: C18H33N2O2+
SMILES:   O=C1N(C(CCC[N+](CC)(CC)C)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C18H33N2O2/c1-5-20(4,6-2)13-9-10-14(3)19-17(21)15-11-7-8-12-16(15)18(19)22/h14-16H,5-13H2,1-4H3/q+1/t14-,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.474 g/mol  logS: -2.44173  SlogP: 2.8167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115818  Sterimol/B1: 3.04435  Sterimol/B2: 5.01773  Sterimol/B3: 5.24
  Sterimol/B4: 5.38324  Sterimol/L: 14.5032 
 
 Surface and Volume Properties
  Accessible surface: 563.026  Positive charged surface: 423.308  Negative charged surface: 139.718  Volume: 330
  Hydrophobic surface: 421.294  Hydrophilic surface: 141.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.