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CHEMBRIDGE-ZINC03683544

MMsINC code: MMs00754334

Type: Ionized
Formula: C12H23N2O+
SMILES:   O=CN1CC[NH+](CC1)C1CCCCCC1
InChI:   InChI=1/C12H22N2O/c15-11-13-7-9-14(10-8-13)12-5-3-1-2-4-6-12/h11-12H,1-10H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.329 g/mol  logS: -1.5621  SlogP: 0.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133768  Sterimol/B1: 3.07437  Sterimol/B2: 3.35443  Sterimol/B3: 3.41325
  Sterimol/B4: 4.90299  Sterimol/L: 13.4023 
 
 Surface and Volume Properties
  Accessible surface: 434.633  Positive charged surface: 369.378  Negative charged surface: 65.255  Volume: 231.5
  Hydrophobic surface: 357.67  Hydrophilic surface: 76.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs00754333
CHEMBRIDGE-ZINC03683544