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ASINEX-ZINC04858936

 MMsINC code: MMs00386291
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(Nc1ccc(cc1)CC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H26N4S/c1-3-16-7-9-18(10-8-16)23-22(27)26-12-4-5-17(14-26)21-24-19-11-6-15(2)13-20(19)25-21/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,23,27)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.74667  SlogP: 5.01009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406612  Sterimol/B1: 3.09706  Sterimol/B2: 3.70382  Sterimol/B3: 4.08328
  Sterimol/B4: 6.98313  Sterimol/L: 22.0156 
 
 Surface and Volume Properties
  Accessible surface: 683.305  Positive charged surface: 430.912  Negative charged surface: 252.393  Volume: 378.875
  Hydrophobic surface: 560.959  Hydrophilic surface: 122.346
 
 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:


MMs00386290
ASINEX-ZINC04858936