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ASINEX-ZINC04861033

 MMsINC code: MMs00387730
Type: Neutral
Formula: C23H34N4O2S
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C(C)C)C(C)(C)C
InChI:   InChI=1/C23H34N4O2S/c1-14(2)22(29)27-10-8-26(9-11-27)13-18-24-20(28)19-16-7-6-15(23(3,4)5)12-17(16)30-21(19)25-18/h14-15H,6-13H2,1-5H3,(H,24,25,28)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.617 g/mol  logS: -5.83036  SlogP: 3.47264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411954  Sterimol/B1: 2.09869  Sterimol/B2: 3.69481  Sterimol/B3: 5.80063
  Sterimol/B4: 7.11803  Sterimol/L: 20.0399 
 
 Surface and Volume Properties
  Accessible surface: 706.158  Positive charged surface: 503.448  Negative charged surface: 202.709  Volume: 423
  Hydrophobic surface: 514.256  Hydrophilic surface: 191.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00387731
ASINEX-ZINC04861033