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ENAMINE-ZINC05688488

 MMsINC code: MMs01633201
Type: Neutral
Formula: C20H23N3O5
SMILES:   O1c2c(OCC1CNC(=O)c1cc([N+](=O)[O-])ccc1N(CC)CC)cccc2
InChI:   InChI=1/C20H23N3O5/c1-3-22(4-2)17-10-9-14(23(25)26)11-16(17)20(24)21-12-15-13-27-18-7-5-6-8-19(18)28-15/h5-11,15H,3-4,12-13H2,1-2H3,(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -4.94701  SlogP: 3.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084707  Sterimol/B1: 2.15499  Sterimol/B2: 2.46972  Sterimol/B3: 6.30192
  Sterimol/B4: 9.43536  Sterimol/L: 16.7156 
 
 Surface and Volume Properties
  Accessible surface: 655.418  Positive charged surface: 399.493  Negative charged surface: 255.925  Volume: 356.75
  Hydrophobic surface: 485.977  Hydrophilic surface: 169.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.