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ASINEX-ZINC00239326

 MMsINC code: MMs00096749
Type: Ionized
Formula: C17H30N2O+2
SMILES:   O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)C(CC)C
InChI:   InChI=1/C17H28N2O/c1-4-15(3)19-12-10-18(11-13-19)14-16-6-8-17(9-7-16)20-5-2/h6-9,15H,4-5,10-14H2,1-3H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.44 g/mol  logS: -2.48806  SlogP: 0.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862145  Sterimol/B1: 2.36675  Sterimol/B2: 2.41199  Sterimol/B3: 5.60779
  Sterimol/B4: 6.27966  Sterimol/L: 17.3122 
 
 Surface and Volume Properties
  Accessible surface: 581.592  Positive charged surface: 457.657  Negative charged surface: 123.935  Volume: 318.125
  Hydrophobic surface: 483.965  Hydrophilic surface: 97.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00096748
ASINEX-ZINC00239326