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NCID-ZINC01651370

 MMsINC code: MMs02290805
Type: Ionized
Formula: C26H19N3O6-2
SMILES:   O(c1nc2c(nc1-c1ccccc1)cccc2)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(
=O)[O-]
InChI:   InChI=1/C26H21N3O6/c30-22(31)15-14-21(26(33)34)28-24(32)17-10-12-18(13-11-17)35-25-23(16-6-2-1-3-7-16)27-19-8-4-5-9-20(19)29-25/h1-13,21H,14-15H2,(H,28,32)(H,30,31)(H,33,34)/p-2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.453 g/mol  logS: -5.91563  SlogP: 1.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588913  Sterimol/B1: 2.47877  Sterimol/B2: 3.71671  Sterimol/B3: 5.25098
  Sterimol/B4: 11.3615  Sterimol/L: 18.1867 
 
 Surface and Volume Properties
  Accessible surface: 766.357  Positive charged surface: 385.169  Negative charged surface: 378.138  Volume: 425.25
  Hydrophobic surface: 520.19  Hydrophilic surface: 246.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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: 0
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Parent related molecule:


MMs02290804
NCID-ZINC01651370