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ENAMINE-ZINC03499889

 MMsINC code: MMs01476220
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C(=O)c1c(n(nc1C)Cc1ccccc1)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H20N4O5/c1-14-20(15(2)24(23-14)12-16-7-4-3-5-8-16)21(27)30-13-19(26)22-17-9-6-10-18(11-17)25(28)29/h3-11H,12-13H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -5.278  SlogP: 3.51834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485354  Sterimol/B1: 2.14772  Sterimol/B2: 3.24319  Sterimol/B3: 4.76058
  Sterimol/B4: 7.92734  Sterimol/L: 21.7088 
 
 Surface and Volume Properties
  Accessible surface: 698.523  Positive charged surface: 370.073  Negative charged surface: 328.449  Volume: 373.625
  Hydrophobic surface: 511.571  Hydrophilic surface: 186.952
 
 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.