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ENAMINE-ZINC04218822

 MMsINC code: MMs01535866
Type: Ionized
Formula: C12H24N3O+
SMILES:   O=C(N1CCCCCC1)CN1CC[NH2+]CC1
InChI:   InChI=1/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -0.40232  SlogP: -0.732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078713  Sterimol/B1: 2.71486  Sterimol/B2: 2.95567  Sterimol/B3: 3.77935
  Sterimol/B4: 4.94574  Sterimol/L: 13.955 
 
 Surface and Volume Properties
  Accessible surface: 470.253  Positive charged surface: 422.364  Negative charged surface: 47.8899  Volume: 241.875
  Hydrophobic surface: 387.511  Hydrophilic surface: 82.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01535865
ENAMINE-ZINC04218822