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IFLAB-ZINC04568697

 MMsINC code: MMs02059281
Type: Ionized
Formula: C19H28N3O6+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCCOC)c1cc2OCOc2cc1
InChI:   InChI=1/C19H27N3O6/c1-25-8-2-5-20-18(23)19(24)21-12-15(22-6-9-26-10-7-22)14-3-4-16-17(11-14)28-13-27-16/h3-4,11,15H,2,5-10,12-13H2,1H3,(H,20,23)(H,21,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.448 g/mol  logS: -2.16807  SlogP: -1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585182  Sterimol/B1: 3.06662  Sterimol/B2: 3.36835  Sterimol/B3: 4.15829
  Sterimol/B4: 6.46404  Sterimol/L: 21.2503 
 
 Surface and Volume Properties
  Accessible surface: 679.625  Positive charged surface: 562.546  Negative charged surface: 117.079  Volume: 372.375
  Hydrophobic surface: 517.582  Hydrophilic surface: 162.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs02059280
IFLAB-ZINC04568697