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IBS-ZINC05347486

 MMsINC code: MMs01942534
Type: Neutral
Formula: C22H22N4O
SMILES:   o1c2ncnc(NCCN(C)C)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H22N4O/c1-26(2)14-13-23-21-19-18(16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)27-22(19)25-15-24-21/h3-12,15H,13-14H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=81.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.445 g/mol  logS: -7.32474  SlogP: 4.5303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609958  Sterimol/B1: 2.61821  Sterimol/B2: 4.52127  Sterimol/B3: 6.29259
  Sterimol/B4: 6.34152  Sterimol/L: 17.2802 
 
 Surface and Volume Properties
  Accessible surface: 633.92  Positive charged surface: 468.42  Negative charged surface: 160.566  Volume: 360.375
  Hydrophobic surface: 532.369  Hydrophilic surface: 101.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01942535
IBS-ZINC05347486