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ASINEX-ZINC04131349

 MMsINC code: MMs00307988
Type: Neutral
Formula: C23H34N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1)NCCCN(C)C
InChI:   InChI=1/C23H34N4O2S/c1-26(2)13-7-12-24-23(30)27(19-8-5-4-6-9-19)16-18-14-17-10-11-20(29-3)15-21(17)25-22(18)28/h10-11,14-15,19H,4-9,12-13,16H2,1-3H3,(H,24,30)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.617 g/mol  logS: -5.20734  SlogP: 3.4916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609824  Sterimol/B1: 3.54096  Sterimol/B2: 4.37012  Sterimol/B3: 4.54499
  Sterimol/B4: 9.53061  Sterimol/L: 18.9289 
 
 Surface and Volume Properties
  Accessible surface: 731.755  Positive charged surface: 576.977  Negative charged surface: 154.777  Volume: 431.125
  Hydrophobic surface: 624.341  Hydrophilic surface: 107.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00307989
ASINEX-ZINC04131349