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IBS-ZINC02135664

 MMsINC code: MMs01793853
Type: Ionized
Formula: C22H21N4O4+
SMILES:   O(C)c1ccccc1N1C(=O)C(C2[NH2+]CCc3c2[nH]c2c3cccc2)C(=O)NC1=O
InChI:   InChI=1/C22H20N4O4/c1-30-16-9-5-4-8-15(16)26-21(28)17(20(27)25-22(26)29)19-18-13(10-11-23-19)12-6-2-3-7-14(12)24-18/h2-9,17,19,23-24H,10-11H2,1H3,(H,25,27,29)/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.434 g/mol  logS: -4.18966  SlogP: 1.33177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655372  Sterimol/B1: 2.57837  Sterimol/B2: 2.71782  Sterimol/B3: 5.08026
  Sterimol/B4: 7.36719  Sterimol/L: 18.3041 
 
 Surface and Volume Properties
  Accessible surface: 641.135  Positive charged surface: 418.603  Negative charged surface: 216.876  Volume: 370.75
  Hydrophobic surface: 483.982  Hydrophilic surface: 157.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs01793852
IBS-ZINC02135664