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ENAMINE-ZINC05444874

 MMsINC code: MMs01613781
Type: Neutral
Formula: C21H21N3O5
SMILES:   O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C21H21N3O5/c25-20(16-7-2-1-3-8-16)23-19(21(26)22-14-18-10-5-11-29-18)13-15-6-4-9-17(12-15)24(27)28/h1-4,6-9,12-13,18H,5,10-11,14H2,(H,22,26)(H,23,25)/b19-13-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -5.5281  SlogP: 2.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360814  Sterimol/B1: 2.76513  Sterimol/B2: 3.11952  Sterimol/B3: 3.53557
  Sterimol/B4: 11.2485  Sterimol/L: 17.6638 
 
 Surface and Volume Properties
  Accessible surface: 668.665  Positive charged surface: 375.325  Negative charged surface: 293.34  Volume: 363.125
  Hydrophobic surface: 509.423  Hydrophilic surface: 159.242
 
 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.