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ASINEX-ZINC01358990

 MMsINC code: MMs00245359
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)NCc1ccccc1)C1CCCC1
InChI:   InChI=1/C22H26N4O2S/c1-14-15(2)29-21-19(14)20(27)24-18(25-21)13-26(17-10-6-7-11-17)22(28)23-12-16-8-4-3-5-9-16/h3-5,8-9,17H,6-7,10-13H2,1-2H3,(H,23,28)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=55.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.26194  SlogP: 4.55914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110765  Sterimol/B1: 4.04529  Sterimol/B2: 4.30217  Sterimol/B3: 4.75704
  Sterimol/B4: 7.91257  Sterimol/L: 17.321 
 
 Surface and Volume Properties
  Accessible surface: 683.969  Positive charged surface: 421.757  Negative charged surface: 262.212  Volume: 391.125
  Hydrophobic surface: 580.179  Hydrophilic surface: 103.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.