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CHEMDIV-ZINC06876802

 MMsINC code: MMs01051894
Type: Neutral
Formula: C22H29N5O2S
SMILES:   S1c2nc(cn2N=C1N1CC(CCC1)C(=O)NCCC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H29N5O2S/c1-15(2)10-11-23-20(28)17-5-4-12-26(13-17)22-25-27-14-19(24-21(27)30-22)16-6-8-18(29-3)9-7-16/h6-9,14-15,17H,4-5,10-13H2,1-3H3,(H,23,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -5.87502  SlogP: 3.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152942  Sterimol/B1: 1.969  Sterimol/B2: 2.52533  Sterimol/B3: 3.86412
  Sterimol/B4: 10.6487  Sterimol/L: 23.5416 
 
 Surface and Volume Properties
  Accessible surface: 753.811  Positive charged surface: 519.667  Negative charged surface: 234.144  Volume: 415.875
  Hydrophobic surface: 582.351  Hydrophilic surface: 171.46
 
 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: no related molecules available.