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ENAMINE-ZINC05428220

 MMsINC code: MMs01611858
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)c1cc(C)c(cc1C)C
InChI:   InChI=1/C22H20N4O2/c1-14-9-16(3)18(10-15(14)2)20(27)12-25-13-23-21-19(22(25)28)11-24-26(21)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=115.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.96792  SlogP: 3.79606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654605  Sterimol/B1: 3.40555  Sterimol/B2: 4.13038  Sterimol/B3: 4.50915
  Sterimol/B4: 5.19136  Sterimol/L: 19.7077 
 
 Surface and Volume Properties
  Accessible surface: 642.589  Positive charged surface: 382.8  Negative charged surface: 259.789  Volume: 358.375
  Hydrophobic surface: 549.658  Hydrophilic surface: 92.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.