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IFLAB-ZINC04568727

 MMsINC code: MMs02059314
Type: Neutral
Formula: C20H21N3O6
SMILES:   O1CCN(CC1)C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2OCOc2cc1
InChI:   InChI=1/C20H21N3O6/c24-20(14-1-4-16(5-2-14)23(25)26)21-12-17(22-7-9-27-10-8-22)15-3-6-18-19(11-15)29-13-28-18/h1-6,11,17H,7-10,12-13H2,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.23361  SlogP: 2.2223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765909  Sterimol/B1: 2.96548  Sterimol/B2: 3.10222  Sterimol/B3: 4.39661
  Sterimol/B4: 9.58672  Sterimol/L: 17.437 
 
 Surface and Volume Properties
  Accessible surface: 636.231  Positive charged surface: 400.336  Negative charged surface: 235.895  Volume: 355.75
  Hydrophobic surface: 446.417  Hydrophilic surface: 189.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02059315
IFLAB-ZINC04568727