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IBS-ZINC04863013

 MMsINC code: MMs01902600
Type: Ionized
Formula: C17H25N3O5
SMILES:   O(C(=O)N1N(CC([O-])C([NH2+]CCCc2ccccc2)C1)C(OC)=O)C
InChI:   InChI=1/C17H24N3O5/c1-24-16(22)19-11-14(15(21)12-20(19)17(23)25-2)18-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14-15,18H,6,9-12H2,1-2H3/q-1/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.403 g/mol  logS: -1.78077  SlogP: 0.41567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755492  Sterimol/B1: 2.16541  Sterimol/B2: 3.54276  Sterimol/B3: 5.25919
  Sterimol/B4: 7.01365  Sterimol/L: 18.9403 
 
 Surface and Volume Properties
  Accessible surface: 647.717  Positive charged surface: 466.941  Negative charged surface: 180.777  Volume: 341.625
  Hydrophobic surface: 532.062  Hydrophilic surface: 115.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01902599
IBS-ZINC04863013