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IBS-ZINC02216808

 MMsINC code: MMs01805828
Type: Neutral
Formula: C21H20N4
SMILES:   n12ncc(c1N=C(C=C2Nc1ccc(cc1)CC)C)-c1ccccc1
InChI:   InChI=1/C21H20N4/c1-3-16-9-11-18(12-10-16)24-20-13-15(2)23-21-19(14-22-25(20)21)17-7-5-4-6-8-17/h4-14,24H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=121.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -6.27168  SlogP: 5.12897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097966  Sterimol/B1: 2.45111  Sterimol/B2: 3.09052  Sterimol/B3: 5.36331
  Sterimol/B4: 7.35009  Sterimol/L: 17.1485 
 
 Surface and Volume Properties
  Accessible surface: 621.367  Positive charged surface: 391.486  Negative charged surface: 229.881  Volume: 334.875
  Hydrophobic surface: 558.914  Hydrophilic surface: 62.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.