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PUBCHEM-ZINC02911643

 MMsINC code: MMs02958145
Type: Neutral
Formula: C21H25N5O2S
SMILES:   s1c2ncnc(N3CCOCC3)c2c(C)c1C(=O)NCCN(C)c1ccccc1
InChI:   InChI=1/C21H25N5O2S/c1-15-17-19(26-10-12-28-13-11-26)23-14-24-21(17)29-18(15)20(27)22-8-9-25(2)16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.53 g/mol  logS: -5.26409  SlogP: 2.70252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072776  Sterimol/B1: 3.51471  Sterimol/B2: 3.72067  Sterimol/B3: 5.33384
  Sterimol/B4: 6.09326  Sterimol/L: 19.056 
 
 Surface and Volume Properties
  Accessible surface: 680.945  Positive charged surface: 483.001  Negative charged surface: 193.991  Volume: 390.125
  Hydrophobic surface: 551.012  Hydrophilic surface: 129.933
 
 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: no related molecules available.