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ASINEX-ZINC04848556

 MMsINC code: MMs00378943
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C(C)(C)C
InChI:   InChI=1/C20H28N4O2S/c1-20(2,3)19(26)24-10-8-23(9-11-24)12-15-21-17(25)16-13-6-4-5-7-14(13)27-18(16)22-15/h4-12H2,1-3H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -3.97125  SlogP: 2.59054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049789  Sterimol/B1: 3.19498  Sterimol/B2: 3.29305  Sterimol/B3: 4.46225
  Sterimol/B4: 6.7872  Sterimol/L: 17.9778 
 
 Surface and Volume Properties
  Accessible surface: 632.24  Positive charged surface: 460.672  Negative charged surface: 171.567  Volume: 369.5
  Hydrophobic surface: 485.855  Hydrophilic surface: 146.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00378944
ASINEX-ZINC04848556