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COMGENEX-ZINC06801650

 MMsINC code: MMs01211024
Type: Neutral
Formula: C23H30N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCNC(=O)CC(C)C)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H30N4O2S/c1-15(2)13-20(28)24-11-8-12-25-22(29)19-14-18-21(16(3)4)26-27(23(18)30-19)17-9-6-5-7-10-17/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -6.43361  SlogP: 4.4926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181828  Sterimol/B1: 3.14023  Sterimol/B2: 4.10724  Sterimol/B3: 6.26307
  Sterimol/B4: 6.41762  Sterimol/L: 22.0718 
 
 Surface and Volume Properties
  Accessible surface: 784.267  Positive charged surface: 497.853  Negative charged surface: 282.222  Volume: 425.125
  Hydrophobic surface: 611.139  Hydrophilic surface: 173.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.