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CHEMSTAR-ZINC04018289

 MMsINC code: MMs01088588
Type: Neutral
Formula: C27H28N4O6
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)
Cc1ccccc1
InChI:   InChI=1/C27H28N4O6/c28-17-25(32)29-23(15-19-7-3-1-4-8-19)26(33)30-24(16-20-9-5-2-6-10-20)27(34)37-18-21-11-13-22(14-12-21)31(35)36/h1-14,23-24H,15-18,28H2,(H,29,32)(H,30,33)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.543 g/mol  logS: -6.25208  SlogP: 2.31804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071097  Sterimol/B1: 2.80314  Sterimol/B2: 3.78016  Sterimol/B3: 4.77545
  Sterimol/B4: 10.2044  Sterimol/L: 21.2877 
 
 Surface and Volume Properties
  Accessible surface: 800.781  Positive charged surface: 452.895  Negative charged surface: 347.886  Volume: 471.25
  Hydrophobic surface: 581.381  Hydrophilic surface: 219.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01088589
CHEMSTAR-ZINC04018289