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AURORAFEINCHEMIE-ZINC06740947

 MMsINC code: MMs00480750
Type: Neutral
Formula: C19H21N3O5
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)N2CCN(CC2)c2ccc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C19H21N3O5/c23-18(16-11-9-14-15(10-11)27-19(24)17(14)16)21-7-5-20(6-8-21)12-1-3-13(4-2-12)22(25)26/h1-4,11,14-17H,5-10H2/t11-,14+,15-,16+,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.24179  SlogP: 1.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614535  Sterimol/B1: 2.57038  Sterimol/B2: 3.44704  Sterimol/B3: 4.44932
  Sterimol/B4: 5.34134  Sterimol/L: 17.6082 
 
 Surface and Volume Properties
  Accessible surface: 554.46  Positive charged surface: 348.499  Negative charged surface: 205.961  Volume: 325
  Hydrophobic surface: 395.213  Hydrophilic surface: 159.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.