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PUBCHEM-ZINC02796593

 MMsINC code: MMs02929167
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1cc(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)ccc1OC
InChI:   InChI=1/C21H22N4O5/c1-13-20(25(27)28)14(2)24(23-13)12-15-7-5-6-8-17(15)21(26)22-16-9-10-18(29-3)19(11-16)30-4/h5-11H,12H2,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.97059  SlogP: 3.99234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178376  Sterimol/B1: 2.7345  Sterimol/B2: 3.78584  Sterimol/B3: 5.71417
  Sterimol/B4: 9.79764  Sterimol/L: 15.715 
 
 Surface and Volume Properties
  Accessible surface: 674.073  Positive charged surface: 431.529  Negative charged surface: 242.544  Volume: 376.625
  Hydrophobic surface: 541.724  Hydrophilic surface: 132.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.