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ASINEX-ZINC04992819

 MMsINC code: MMs00425040
Type: Neutral
Formula: C23H28N6O2
SMILES:   O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)C(C)C)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H28N6O2/c1-16(2)17-6-8-18(9-7-17)25-22(31)19-15-21(30)27-23(26-19)29-13-11-28(12-14-29)20-5-3-4-10-24-20/h3-10,16,19H,11-15H2,1-2H3,(H,25,31)(H,26,27,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -4.43568  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340203  Sterimol/B1: 2.90887  Sterimol/B2: 4.43097  Sterimol/B3: 4.90683
  Sterimol/B4: 7.31113  Sterimol/L: 21.8331 
 
 Surface and Volume Properties
  Accessible surface: 734.501  Positive charged surface: 517.147  Negative charged surface: 217.354  Volume: 409
  Hydrophobic surface: 547.025  Hydrophilic surface: 187.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.