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ASINEX-ZINC02921375

 MMsINC code: MMs00281216
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H21N3O4/c1-2-3-6-18(25)23-19(15-7-10-16(11-8-15)24(27)28)17-12-9-14-5-4-13-22-20(14)21(17)26/h4-5,7-13,19,26H,2-3,6H2,1H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.5553  SlogP: 4.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108762  Sterimol/B1: 3.14278  Sterimol/B2: 3.5399  Sterimol/B3: 4.4589
  Sterimol/B4: 9.76107  Sterimol/L: 17.8368 
 
 Surface and Volume Properties
  Accessible surface: 652.503  Positive charged surface: 377.284  Negative charged surface: 269.65  Volume: 356.25
  Hydrophobic surface: 469.325  Hydrophilic surface: 183.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.