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CHEMDIV-ZINC04741610

 MMsINC code: MMs00946465
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1c(cccc1OC)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C22H23N3O4/c1-5-29-21(26)18-13(2)23-22-24-15-10-6-7-11-16(15)25(22)19(18)14-9-8-12-17(27-3)20(14)28-4/h6-12,19H,5H2,1-4H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.43799  SlogP: 4.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20564  Sterimol/B1: 4.74317  Sterimol/B2: 5.19158  Sterimol/B3: 5.20497
  Sterimol/B4: 8.38835  Sterimol/L: 15.8186 
 
 Surface and Volume Properties
  Accessible surface: 630.732  Positive charged surface: 422.861  Negative charged surface: 207.871  Volume: 374.5
  Hydrophobic surface: 516.189  Hydrophilic surface: 114.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.