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COMGENEX-ZINC00964884

 MMsINC code: MMs01128659
Type: Neutral
Formula: C21H23N5O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1ccccc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H23N5O2S/c1-15(2)26(21(28)24-17-8-4-3-5-9-17)13-19-25-18(14-29-19)20(27)23-12-16-7-6-10-22-11-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -3.25478  SlogP: 4.4434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953  Sterimol/B1: 2.53246  Sterimol/B2: 4.55773  Sterimol/B3: 5.03339
  Sterimol/B4: 9.47782  Sterimol/L: 15.5012 
 
 Surface and Volume Properties
  Accessible surface: 662.248  Positive charged surface: 408.145  Negative charged surface: 254.103  Volume: 385.625
  Hydrophobic surface: 535.347  Hydrophilic surface: 126.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.