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IFLAB-ZINC04479303

 MMsINC code: MMs02052784
Type: Neutral
Formula: C22H20N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1C)C
InChI:   InChI=1/C22H20N4O3/c1-14-4-9-19(15(2)10-14)26-21-18(11-24-26)22(28)25(13-23-21)12-20(27)16-5-7-17(29-3)8-6-16/h4-11,13H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=115.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.23093  SlogP: 3.49624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469729  Sterimol/B1: 2.1615  Sterimol/B2: 3.73709  Sterimol/B3: 4.10883
  Sterimol/B4: 7.31358  Sterimol/L: 21.7558 
 
 Surface and Volume Properties
  Accessible surface: 662.978  Positive charged surface: 421.329  Negative charged surface: 241.649  Volume: 368.5
  Hydrophobic surface: 553.932  Hydrophilic surface: 109.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.