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ASINEX-ZINC04133615

 MMsINC code: MMs00309316
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCN(C)C)NCC(C)C
InChI:   InChI=1/C20H30N4O2S/c1-14(2)12-21-20(27)24(9-8-23(3)4)13-16-10-15-6-7-17(26-5)11-18(15)22-19(16)25/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H,21,27)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -4.26518  SlogP: 2.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166856  Sterimol/B1: 2.24006  Sterimol/B2: 3.33909  Sterimol/B3: 5.69727
  Sterimol/B4: 9.21184  Sterimol/L: 17.0767 
 
 Surface and Volume Properties
  Accessible surface: 663.206  Positive charged surface: 488.748  Negative charged surface: 174.457  Volume: 391.25
  Hydrophobic surface: 510.495  Hydrophilic surface: 152.711
 
 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


MMs00309317
ASINEX-ZINC04133615