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IBS-ZINC02123254

 MMsINC code: MMs01790702
Type: Ionized
Formula: C15H27N2O2+
SMILES:   O=C([O-])CCCC1[NH2+]CC2C3[NH+](CCCC13)CCC2
InChI:   InChI=1/C15H26N2O2/c18-14(19)7-1-6-13-12-5-3-9-17-8-2-4-11(10-16-13)15(12)17/h11-13,15-16H,1-10H2,(H,18,19)/p+1/t11-,12+,13+,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.393 g/mol  logS: -1.1546  SlogP: -2.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141201  Sterimol/B1: 2.77963  Sterimol/B2: 3.34414  Sterimol/B3: 4.26707
  Sterimol/B4: 6.14341  Sterimol/L: 15.0995 
 
 Surface and Volume Properties
  Accessible surface: 492.809  Positive charged surface: 392.163  Negative charged surface: 100.646  Volume: 277.375
  Hydrophobic surface: 344.408  Hydrophilic surface: 148.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs01790701
IBS-ZINC02123254