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ASINEX-ZINC04348844

 MMsINC code: MMs00326518
Type: Neutral
Formula: C21H21N3O6
SMILES:   OC=1c2c(N(CCCCC)C(=O)C=1C(=O)Nc1ccc([N+](=O)[O-])cc1O)cccc2
InChI:   InChI=1/C21H21N3O6/c1-2-3-6-11-23-16-8-5-4-7-14(16)19(26)18(21(23)28)20(27)22-15-10-9-13(24(29)30)12-17(15)25/h4-5,7-10,12,25-26H,2-3,6,11H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -5.777  SlogP: 3.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232622  Sterimol/B1: 2.27859  Sterimol/B2: 2.68864  Sterimol/B3: 3.53781
  Sterimol/B4: 10.0099  Sterimol/L: 19.8519 
 
 Surface and Volume Properties
  Accessible surface: 669.515  Positive charged surface: 381.964  Negative charged surface: 287.552  Volume: 367.75
  Hydrophobic surface: 439.181  Hydrophilic surface: 230.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.