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PUBCHEM-ZINC01855009

 MMsINC code: MMs02827858
Type: Ionized
Formula: C19H36N3O2+
SMILES:   O=C1N(CC[NH+](CC)CC)C(=O)NC1(CC(C)C)C1CCCCC1
InChI:   InChI=1/C19H35N3O2/c1-5-21(6-2)12-13-22-17(23)19(14-15(3)4,20-18(22)24)16-10-8-7-9-11-16/h15-16H,5-14H2,1-4H3,(H,20,24)/p+1/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.516 g/mol  logS: -4.2962  SlogP: 1.8281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117335  Sterimol/B1: 2.49524  Sterimol/B2: 5.16678  Sterimol/B3: 6.01816
  Sterimol/B4: 7.38785  Sterimol/L: 14.8147 
 
 Surface and Volume Properties
  Accessible surface: 634.36  Positive charged surface: 478.352  Negative charged surface: 156.008  Volume: 370.125
  Hydrophobic surface: 471.817  Hydrophilic surface: 162.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02827857
PUBCHEM-ZINC01855009