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CHEMBRIDGE-ZINC01110558

 MMsINC code: MMs00661741
Type: Neutral
Formula: C25H22N4O6
SMILES:   O(CC)c1ccc(NC(=O)CC2N(c3c(NC2=O)cccc3)C(=O)c2cc([N+](=O)[O-]
)ccc2)cc1
InChI:   InChI=1/C25H22N4O6/c1-2-35-19-12-10-17(11-13-19)26-23(30)15-22-24(31)27-20-8-3-4-9-21(20)28(22)25(32)16-6-5-7-18(14-16)29(33)34/h3-14,22H,2,15H2,1H3,(H,26,30)(H,27,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=260.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.473 g/mol  logS: -6.64598  SlogP: 3.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164127  Sterimol/B1: 3.82433  Sterimol/B2: 5.40586  Sterimol/B3: 5.95573
  Sterimol/B4: 8.92324  Sterimol/L: 17.1422 
 
 Surface and Volume Properties
  Accessible surface: 723.006  Positive charged surface: 389.333  Negative charged surface: 333.672  Volume: 419
  Hydrophobic surface: 501.78  Hydrophilic surface: 221.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.