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ENAMINE-ZINC05210888

 MMsINC code: MMs01597360
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C21H20N4O5/c1-13-9-10-17(25(28)29)11-18(13)22-19(26)12-30-21(27)20-14(2)23-24(15(20)3)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -5.49443  SlogP: 3.50126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927771  Sterimol/B1: 1.969  Sterimol/B2: 3.36275  Sterimol/B3: 6.27053
  Sterimol/B4: 8.23558  Sterimol/L: 19.4302 
 
 Surface and Volume Properties
  Accessible surface: 699.089  Positive charged surface: 354.754  Negative charged surface: 344.335  Volume: 371.625
  Hydrophobic surface: 533.041  Hydrophilic surface: 166.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.