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ASINEX-ZINC04858953

 MMsINC code: MMs00386313
Type: Tautomer
Formula: C22H26N4S
SMILES:   S=C(Nc1cc(cc(c1)C)C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C22H26N4S/c1-14-6-7-19-20(12-14)25-21(24-19)17-5-4-8-26(13-17)22(27)23-18-10-15(2)9-16(3)11-18/h6-7,9-12,17H,4-5,8,13H2,1-3H3,(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)=82.7218 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: 0.0414688  Sterimol/B1: 4.15801  Sterimol/B2: 4.75655  Sterimol/B3: 5.13165
  Sterimol/B4: 5.24056  Sterimol/L: 20.3518 
 
 Surface and Volume Properties
  Accessible surface: 684.294  Positive charged surface: 416.332  Negative charged surface: 267.962  Volume: 378.375
  Hydrophobic surface: 565.366  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:


MMs00386312
ASINEX-ZINC04858953