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IBS-ZINC05353882

 MMsINC code: MMs01944263
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C1NC(=O)N(C=2NCN(CC1=2)C(C)c1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H24N4O2/c1-14-9-10-18(11-15(14)2)26-20-19(21(27)24-22(26)28)12-25(13-23-20)16(3)17-7-5-4-6-8-17/h4-11,16,23H,12-13H2,1-3H3,(H,24,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.05739  SlogP: 3.29064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100099  Sterimol/B1: 3.62373  Sterimol/B2: 3.75796  Sterimol/B3: 4.67287
  Sterimol/B4: 7.0568  Sterimol/L: 17.5682 
 
 Surface and Volume Properties
  Accessible surface: 635.927  Positive charged surface: 399.25  Negative charged surface: 236.677  Volume: 366.75
  Hydrophobic surface: 479.901  Hydrophilic surface: 156.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.