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CHEMBLOCK-ZINC03879445

 MMsINC code: MMs00540623
Type: Neutral
Formula: C18H23N3O5
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H23N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h5-8,15-16H,1-4,9-12H2,(H,23,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -3.40956  SlogP: 2.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093373  Sterimol/B1: 2.94441  Sterimol/B2: 3.25294  Sterimol/B3: 4.72452
  Sterimol/B4: 6.25729  Sterimol/L: 17.4356 
 
 Surface and Volume Properties
  Accessible surface: 576.424  Positive charged surface: 359.857  Negative charged surface: 216.567  Volume: 323.5
  Hydrophobic surface: 391.299  Hydrophilic surface: 185.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00540624
CHEMBLOCK-ZINC03879445