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IBS-ZINC01743489

 MMsINC code: MMs01772218
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1c2c(ncnc2N(CCCC)CC)c2c3c(CCCC3)c(nc12)-c1occc1
InChI:   InChI=1/C23H26N4OS/c1-3-5-12-27(4-2)22-21-20(24-14-25-22)18-15-9-6-7-10-16(15)19(26-23(18)29-21)17-11-8-13-28-17/h8,11,13-14H,3-7,9-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -8.24551  SlogP: 6.00464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797981  Sterimol/B1: 2.56663  Sterimol/B2: 4.35689  Sterimol/B3: 6.84716
  Sterimol/B4: 7.4869  Sterimol/L: 18.5503 
 
 Surface and Volume Properties
  Accessible surface: 687.409  Positive charged surface: 477.588  Negative charged surface: 204.564  Volume: 394.5
  Hydrophobic surface: 564.311  Hydrophilic surface: 123.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.