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COMGENEX-ZINC04607788

 MMsINC code: MMs01152010
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1CC)C(=O)NCC(C)C
InChI:   InChI=1/C21H30N4O3S/c1-5-16-8-6-7-9-17(16)24-21(27)25(10-11-28-4)13-19-23-18(14-29-19)20(26)22-12-15(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,26)(H,24,27)

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Potential Energy
Epot(MMFF94)=62.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -3.63968  SlogP: 4.03817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100645  Sterimol/B1: 2.10336  Sterimol/B2: 5.18907  Sterimol/B3: 7.07665
  Sterimol/B4: 7.15958  Sterimol/L: 19.0976 
 
 Surface and Volume Properties
  Accessible surface: 738.074  Positive charged surface: 503.053  Negative charged surface: 235.02  Volume: 412.375
  Hydrophobic surface: 605.548  Hydrophilic surface: 132.526
 
 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.