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ASINEX-ZINC04161999

 MMsINC code: MMs00313087
Type: Neutral
Formula: C20H30N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCN(C)C)NCCOC
InChI:   InChI=1/C20H30N4O3S/c1-23(2)9-5-10-24(20(28)21-8-11-26-3)14-16-12-15-6-7-17(27-4)13-18(15)22-19(16)25/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,21,28)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -3.87884  SlogP: 1.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066602  Sterimol/B1: 2.33573  Sterimol/B2: 3.05387  Sterimol/B3: 5.69752
  Sterimol/B4: 9.2437  Sterimol/L: 19.2683 
 
 Surface and Volume Properties
  Accessible surface: 712.067  Positive charged surface: 573.702  Negative charged surface: 138.366  Volume: 399.75
  Hydrophobic surface: 587.006  Hydrophilic surface: 125.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00313088
ASINEX-ZINC04161999