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IBS-ZINC04039295

 MMsINC code: MMs01876564
Type: Tautomer
Formula: C22H23N5O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1cccnc1
InChI:   InChI=1/C22H23N5O3/c1-14-18(26-10-5-4-8-16(26)24-14)20(28)17-19(15-7-6-9-23-13-15)27(12-11-25(2)3)22(30)21(17)29/h4-10,13,17,19H,11-12H2,1-3H3/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -2.09784  SlogP: 1.69262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126874  Sterimol/B1: 2.19694  Sterimol/B2: 2.20008  Sterimol/B3: 5.87396
  Sterimol/B4: 8.65217  Sterimol/L: 16.7504 
 
 Surface and Volume Properties
  Accessible surface: 610.948  Positive charged surface: 404.723  Negative charged surface: 206.226  Volume: 379.625
  Hydrophobic surface: 477.937  Hydrophilic surface: 133.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01876562
IBS-ZINC04039295