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PUBCHEM-ZINC05790940

 MMsINC code: MMs03387080
Type: Neutral
Formula: C20H20N3O3+
SMILES:   Oc1ccc(cc1)C1[n+]2c3c([nH]c2NC(=C)C1C(OCC)=O)cccc3
InChI:   InChI=1/C20H19N3O3/c1-3-26-19(25)17-12(2)21-20-22-15-6-4-5-7-16(15)23(20)18(17)13-8-10-14(24)11-9-13/h4-11,17-18H,2-3H2,1H3,(H2,21,22,24)/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -4.68083  SlogP: 2.9644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236488  Sterimol/B1: 3.37038  Sterimol/B2: 5.13881  Sterimol/B3: 6.03393
  Sterimol/B4: 6.82489  Sterimol/L: 14.3837 
 
 Surface and Volume Properties
  Accessible surface: 593.733  Positive charged surface: 391.395  Negative charged surface: 202.339  Volume: 331.25
  Hydrophobic surface: 407.153  Hydrophilic surface: 186.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.