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COMGENEX-ZINC04379611

 MMsINC code: MMs01135194
Type: Neutral
Formula: C21H28N4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCC(CC1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H28N4OS/c1-15-5-7-17(8-6-15)14-19-22-21(27-23-19)25-11-3-4-18(25)20(26)24-12-9-16(2)10-13-24/h5-8,16,18H,3-4,9-14H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=148.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.548 g/mol  logS: -5.2475  SlogP: 3.66459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21109  Sterimol/B1: 2.45809  Sterimol/B2: 4.16423  Sterimol/B3: 6.79074
  Sterimol/B4: 8.71451  Sterimol/L: 13.8384 
 
 Surface and Volume Properties
  Accessible surface: 635.998  Positive charged surface: 486.048  Negative charged surface: 149.949  Volume: 379.125
  Hydrophobic surface: 570.112  Hydrophilic surface: 65.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.