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CHEMBRIDGE-ZINC04809859

 MMsINC code: MMs00788420
Type: Tautomer
Formula: C23H25N5O3
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C(=CC=C3)C)/C(N(CCN(C)C)C1=O)c1cccn
c1
InChI:   InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,19,29H,11-12H2,1-4H3/b20-17+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.485 g/mol  logS: -2.21645  SlogP: 2.55292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698923  Sterimol/B1: 3.76813  Sterimol/B2: 4.02866  Sterimol/B3: 4.39105
  Sterimol/B4: 8.31415  Sterimol/L: 18.4193 
 
 Surface and Volume Properties
  Accessible surface: 685.063  Positive charged surface: 463.848  Negative charged surface: 221.215  Volume: 400.75
  Hydrophobic surface: 573.807  Hydrophilic surface: 111.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00788417
CHEMBRIDGE-ZINC04809859