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COMGENEX-ZINC04907475

 MMsINC code: MMs01166946
Type: Neutral
Formula: C22H29N5OS
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CCC(CC3)C)C)CC2)cc1
InChI:   InChI=1/C22H29N5OS/c1-15-8-11-26(12-9-15)21-19-14-27(13-10-20(19)23-16(2)24-21)22(28)25-17-4-6-18(29-3)7-5-17/h4-7,15H,8-14H2,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.574 g/mol  logS: -4.85148  SlogP: 4.59979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671387  Sterimol/B1: 2.56365  Sterimol/B2: 2.70933  Sterimol/B3: 5.48621
  Sterimol/B4: 10.2071  Sterimol/L: 18.348 
 
 Surface and Volume Properties
  Accessible surface: 711.701  Positive charged surface: 494.465  Negative charged surface: 217.236  Volume: 402
  Hydrophobic surface: 585.383  Hydrophilic surface: 126.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.