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ASINEX-ZINC04969445

 MMsINC code: MMs00418483
Type: Ionized
Formula: C13H28N3O2+
SMILES:   O1CCN(CC1)C(=O)CNCCC[NH+](CC)CC
InChI:   InChI=1/C13H27N3O2/c1-3-15(4-2)7-5-6-14-12-13(17)16-8-10-18-11-9-16/h14H,3-12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.386 g/mol  logS: -0.44523  SlogP: -1.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547316  Sterimol/B1: 2.38858  Sterimol/B2: 3.36342  Sterimol/B3: 3.63678
  Sterimol/B4: 6.22849  Sterimol/L: 16.8439 
 
 Surface and Volume Properties
  Accessible surface: 553.7  Positive charged surface: 466.341  Negative charged surface: 87.3589  Volume: 283.625
  Hydrophobic surface: 433.19  Hydrophilic surface: 120.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00418482
ASINEX-ZINC04969445