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ASINEX-ZINC04858927

 MMsINC code: MMs00386274
Type: Neutral
Formula: C23H28N4OS
SMILES:   S=C(Nc1ccccc1OCC)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4OS/c1-4-28-21-10-6-5-9-18(21)26-23(29)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,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -6.60904  SlogP: 5.15484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616275  Sterimol/B1: 1.99795  Sterimol/B2: 3.40857  Sterimol/B3: 5.70442
  Sterimol/B4: 8.37527  Sterimol/L: 20.207 
 
 Surface and Volume Properties
  Accessible surface: 715.151  Positive charged surface: 469.15  Negative charged surface: 246.001  Volume: 401.625
  Hydrophobic surface: 597.374  Hydrophilic surface: 117.777
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.