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ASINEX-ZINC04858921

 MMsINC code: MMs00386268
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(Nc1ccccc1OC)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-11-18-19(12-15(14)2)24-21(23-18)16-7-6-10-26(13-16)22(28)25-17-8-4-5-9-20(17)27-3/h4-5,8-9,11-12,16H,6-7,10,13H2,1-3H3,(H,23,24)(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.28183  SlogP: 4.76474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363905  Sterimol/B1: 3.14535  Sterimol/B2: 3.87852  Sterimol/B3: 5.49209
  Sterimol/B4: 6.18501  Sterimol/L: 20.0605 
 
 Surface and Volume Properties
  Accessible surface: 685.951  Positive charged surface: 442.912  Negative charged surface: 243.039  Volume: 384.5
  Hydrophobic surface: 566.676  Hydrophilic surface: 119.275
 
 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.