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PUBCHEM-ZINC04489190

 MMsINC code: MMs03125621
Type: Neutral
Formula: C25H28N4O8
SMILES:   O(C)c1cc(\C=C(\NC(=O)c2ccccc2)/C(=O)N2CCN(CC2)C(OCC)=O)c([N+
](=O)[O-])cc1OC
InChI:   InChI=1/C25H28N4O8/c1-4-37-25(32)28-12-10-27(11-13-28)24(31)19(26-23(30)17-8-6-5-7-9-17)14-18-15-21(35-2)22(36-3)16-20(18)29(33)34/h5-9,14-16H,4,10-13H2,1-3H3,(H,26,30)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.519 g/mol  logS: -5.4473  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160664  Sterimol/B1: 2.22576  Sterimol/B2: 5.50991  Sterimol/B3: 7.81495
  Sterimol/B4: 9.08057  Sterimol/L: 18.0017 
 
 Surface and Volume Properties
  Accessible surface: 786.806  Positive charged surface: 535.311  Negative charged surface: 251.495  Volume: 464.25
  Hydrophobic surface: 602.544  Hydrophilic surface: 184.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.