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IBS-ZINC04184651

 MMsINC code: MMs01882208
Type: Neutral
Formula: C16H23N2O2+
SMILES:   O=C1N(C[N+]2(CCCCC2)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1/t11-,12+,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -0.76507  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14637  Sterimol/B1: 2.25695  Sterimol/B2: 3.67678  Sterimol/B3: 4.76075
  Sterimol/B4: 5.35771  Sterimol/L: 13.5912 
 
 Surface and Volume Properties
  Accessible surface: 469.344  Positive charged surface: 357.263  Negative charged surface: 112.081  Volume: 271.125
  Hydrophobic surface: 360.99  Hydrophilic surface: 108.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.