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IBS-ZINC05576301

 MMsINC code: MMs01956786
Type: Neutral
Formula: C21H20N4
SMILES:   n12ncc(c1N=C(C=C2NC(C)c1ccccc1)C)-c1ccccc1
InChI:   InChI=1/C21H20N4/c1-15-13-20(24-16(2)17-9-5-3-6-10-17)25-21(23-15)19(14-22-25)18-11-7-4-8-12-18/h3-14,16,24H,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=119.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -5.55379  SlogP: 4.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560703  Sterimol/B1: 1.969  Sterimol/B2: 3.51472  Sterimol/B3: 3.92077
  Sterimol/B4: 8.41157  Sterimol/L: 18.2613 
 
 Surface and Volume Properties
  Accessible surface: 616.915  Positive charged surface: 366.859  Negative charged surface: 250.056  Volume: 336.125
  Hydrophobic surface: 563.94  Hydrophilic surface: 52.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.