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ASINEX-ZINC04858951

 MMsINC code: MMs00386309
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(Nc1cc(C)c(cc1)C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H26N4S/c1-14-6-9-19-20(11-14)25-21(24-19)17-5-4-10-26(13-17)22(27)23-18-8-7-15(2)16(3)12-18/h6-9,11-12,17H,4-5,10,13H2,1-3H3,(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)=90.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.70537  SlogP: 5.06456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398811  Sterimol/B1: 4.16942  Sterimol/B2: 4.48803  Sterimol/B3: 4.77757
  Sterimol/B4: 5.32178  Sterimol/L: 20.4041 
 
 Surface and Volume Properties
  Accessible surface: 679.56  Positive charged surface: 411.256  Negative charged surface: 268.305  Volume: 376.625
  Hydrophobic surface: 560.632  Hydrophilic surface: 118.928
 
 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:


MMs00386308
ASINEX-ZINC04858951