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ASINEX-ZINC00784121

 MMsINC code: MMs00162864
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1c(cnc1NC(=O)C)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-18(28)25-23-24-16-21(29-23)17-26-12-14-27(15-13-26)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,22H,12-15,17H2,1H3,(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.6726  SlogP: 4.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716301  Sterimol/B1: 3.46104  Sterimol/B2: 4.74181  Sterimol/B3: 5.39319
  Sterimol/B4: 6.29251  Sterimol/L: 19.4788 
 
 Surface and Volume Properties
  Accessible surface: 693.811  Positive charged surface: 459.322  Negative charged surface: 234.489  Volume: 398
  Hydrophobic surface: 610.187  Hydrophilic surface: 83.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00162865
ASINEX-ZINC00784121