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COMGENEX-ZINC04462582

 MMsINC code: MMs01141184
Type: Neutral
Formula: C19H25N5OS
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N(CC)C)C)CC2)cc1
InChI:   InChI=1/C19H25N5OS/c1-5-23(3)18-16-12-24(11-10-17(16)20-13(2)21-18)19(25)22-14-6-8-15(26-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.509 g/mol  logS: -3.90932  SlogP: 3.81959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781266  Sterimol/B1: 2.14146  Sterimol/B2: 2.50339  Sterimol/B3: 5.75113
  Sterimol/B4: 8.92306  Sterimol/L: 18.6292 
 
 Surface and Volume Properties
  Accessible surface: 660.497  Positive charged surface: 448.145  Negative charged surface: 212.352  Volume: 362.25
  Hydrophobic surface: 534.336  Hydrophilic surface: 126.161
 
 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.