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COMGENEX-ZINC04927125

 MMsINC code: MMs01170263
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1c(cccc1C)C)C(=O)N1CCCC1
InChI:   InChI=1/C21H28N4O3S/c1-15-7-6-8-16(2)19(15)23-21(27)25(11-12-28-3)13-18-22-17(14-29-18)20(26)24-9-4-5-10-24/h6-8,14H,4-5,9-13H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=87.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.00057  SlogP: 3.94284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866742  Sterimol/B1: 2.5462  Sterimol/B2: 2.55712  Sterimol/B3: 6.21168
  Sterimol/B4: 9.43072  Sterimol/L: 18.078 
 
 Surface and Volume Properties
  Accessible surface: 690.953  Positive charged surface: 482.272  Negative charged surface: 208.681  Volume: 401.75
  Hydrophobic surface: 626.258  Hydrophilic surface: 64.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.