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IBS-ZINC04028360

 MMsINC code: MMs01875548
Type: Ionized
Formula: C19H22N3O4+
SMILES:   O1c2c(OC1)cc1c(C([NH+](CC1)C)C\C(=N/O)\c1ccncc1)c2OC
InChI:   InChI=1/C19H21N3O4/c1-22-8-5-13-9-16-18(26-11-25-16)19(24-2)17(13)15(22)10-14(21-23)12-3-6-20-7-4-12/h3-4,6-7,9,15,23H,5,8,10-11H2,1-2H3/p+1/b21-14-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.402 g/mol  logS: -1.95954  SlogP: 1.29487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.434679  Sterimol/B1: 3.79425  Sterimol/B2: 4.02716  Sterimol/B3: 5.60582
  Sterimol/B4: 7.17689  Sterimol/L: 12.6712 
 
 Surface and Volume Properties
  Accessible surface: 556.641  Positive charged surface: 461.761  Negative charged surface: 94.8798  Volume: 337.5
  Hydrophobic surface: 419.316  Hydrophilic surface: 137.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01875547
IBS-ZINC04028360