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IFLAB-ZINC04189756

 MMsINC code: MMs02026697
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(CC)c1ccc(NC(=O)CC(NCc2cccnc2)C(O)=O)cc1
InChI:   InChI=1/C18H21N3O4/c1-2-25-15-7-5-14(6-8-15)21-17(22)10-16(18(23)24)20-12-13-4-3-9-19-11-13/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.11902  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501343  Sterimol/B1: 3.6399  Sterimol/B2: 3.72238  Sterimol/B3: 5.34919
  Sterimol/B4: 7.08656  Sterimol/L: 17.0379 
 
 Surface and Volume Properties
  Accessible surface: 634.131  Positive charged surface: 438.169  Negative charged surface: 195.962  Volume: 329.875
  Hydrophobic surface: 455.804  Hydrophilic surface: 178.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.