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ENAMINE-ZINC03440663

 MMsINC code: MMs01443884
Type: Ionized
Formula: C16H28N3O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNCC(=O)NCCOC
InChI:   InChI=1/C16H27N3O3/c1-21-11-7-18-16(20)13-17-12-14(15-6-5-10-22-15)19-8-3-2-4-9-19/h5-6,10,14,17H,2-4,7-9,11-13H2,1H3,(H,18,20)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.418 g/mol  logS: -1.81981  SlogP: -0.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102917  Sterimol/B1: 2.66562  Sterimol/B2: 4.24429  Sterimol/B3: 5.45245
  Sterimol/B4: 6.33853  Sterimol/L: 17.5196 
 
 Surface and Volume Properties
  Accessible surface: 620.177  Positive charged surface: 495.748  Negative charged surface: 124.429  Volume: 321.625
  Hydrophobic surface: 545.022  Hydrophilic surface: 75.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01443882
ENAMINE-ZINC03440663