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ASINEX-ZINC04858916

 MMsINC code: MMs00386259
Type: Tautomer
Formula: C23H28N4S
SMILES:   S=C(Nc1ccc(cc1C)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4S/c1-14-7-8-19(17(4)10-14)26-23(28)27-9-5-6-18(13-27)22-24-20-11-15(2)16(3)12-21(20)25-22/h7-8,10-12,18H,5-6,9,13H2,1-4H3,(H,24,25)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -6.86584  SlogP: 5.37298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491302  Sterimol/B1: 2.13415  Sterimol/B2: 3.83424  Sterimol/B3: 4.26201
  Sterimol/B4: 8.21566  Sterimol/L: 20.8235 
 
 Surface and Volume Properties
  Accessible surface: 693.505  Positive charged surface: 437.469  Negative charged surface: 256.035  Volume: 395
  Hydrophobic surface: 603.055  Hydrophilic surface: 90.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00386258
ASINEX-ZINC04858916