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ENAMINE-ZINC05342341

 MMsINC code: MMs01608089
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CN2C(=O)C(NC2=O)CCc2ccccc2)COC1
InChI:   InChI=1/C20H19N3O6/c24-19-17(7-6-13-4-2-1-3-5-13)21-20(25)22(19)10-14-8-16(23(26)27)9-15-11-28-12-29-18(14)15/h1-5,8-9,17H,6-7,10-12H2,(H,21,25)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.64468  SlogP: 3.04727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22217  Sterimol/B1: 3.60544  Sterimol/B2: 4.02247  Sterimol/B3: 6.30202
  Sterimol/B4: 6.76539  Sterimol/L: 14.8631 
 
 Surface and Volume Properties
  Accessible surface: 633.232  Positive charged surface: 369.49  Negative charged surface: 263.742  Volume: 350
  Hydrophobic surface: 410.553  Hydrophilic surface: 222.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.