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CHEMDIV-ZINC04911425

 MMsINC code: MMs00964841
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCN(CC)CC)ccc1
InChI:   InChI=1/C23H28N4OS/c1-4-27(5-2)14-13-24-23(28)20-16-22(26-21-12-7-6-11-19(20)21)25-17-9-8-10-18(15-17)29-3/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.62484  SlogP: 4.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323352  Sterimol/B1: 2.23479  Sterimol/B2: 2.76254  Sterimol/B3: 5.22775
  Sterimol/B4: 9.5122  Sterimol/L: 20.9186 
 
 Surface and Volume Properties
  Accessible surface: 727.948  Positive charged surface: 455.309  Negative charged surface: 267.221  Volume: 407.625
  Hydrophobic surface: 571.08  Hydrophilic surface: 156.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00964842
CHEMDIV-ZINC04911425