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ASINEX-ZINC01350313

 MMsINC code: MMs00242724
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(CC)c1ccccc1NC(=O)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4O2/c1-4-29-21-10-6-5-9-18(21)26-23(28)27-11-7-8-17(14-27)22-24-19-12-15(2)16(3)13-20(19)25-22/h5-6,9-10,12-13,17H,4,7-8,11,14H2,1-3H3,(H,24,25)(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.15546  SlogP: 4.98994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411202  Sterimol/B1: 2.5708  Sterimol/B2: 3.82657  Sterimol/B3: 4.09952
  Sterimol/B4: 8.54758  Sterimol/L: 20.1186 
 
 Surface and Volume Properties
  Accessible surface: 705.596  Positive charged surface: 482.674  Negative charged surface: 222.922  Volume: 390.375
  Hydrophobic surface: 611.293  Hydrophilic surface: 94.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.