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COMGENEX-ZINC06688903

 MMsINC code: MMs01183959
Type: Tautomer
Formula: C22H25N5O3
SMILES:   O1C(CCC1=O)C(=O)N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H25N5O3/c1-14-18(15(2)26(3)25-14)13-27(22(29)19-9-10-20(28)30-19)12-17-11-23-21(24-17)16-7-5-4-6-8-16/h4-8,11,19H,9-10,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.23325  SlogP: 3.55344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127373  Sterimol/B1: 3.40759  Sterimol/B2: 4.75827  Sterimol/B3: 6.65637
  Sterimol/B4: 7.68239  Sterimol/L: 16.0685 
 
 Surface and Volume Properties
  Accessible surface: 665.295  Positive charged surface: 412.737  Negative charged surface: 252.558  Volume: 391.5
  Hydrophobic surface: 505.343  Hydrophilic surface: 159.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01183958
COMGENEX-ZINC06688903